(2Z)-N-benzyl-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)ethanethioamide

Formula:C17H19N5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (2Z)-N-benzyl-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)ethanethioamide is a drug-like molecule.

MolName	(2Z)-N-benzyl-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)ethanethioamide
MolecularFormula	C17H19N5S
Smiles	N#C/C(/C(NCc1ccccc1)=S)=C1\N(CCCCC2)C2=NN1
InChI	InChI=1S/C17H19N5S/c18-11-14(17(23)19-12-13-7-3-1-4-8-13)16-21-20-15-9-5-2-6-10-22(15)16/h1,3-4,7-8,21H,2,5-6,9-10,12H2,(H,19,23)
InChIK	IKFTZIMFHMPEIU-UHFFFAOYSA-N
TotalMolweight	325.439
Molweight	325.439
MonoisotopicMass	325.136115
CLogP	2.3773
CLogS	-5.481
H Acceptors	5
H Donors	2
TotalSurfaceArea	262.35
Relative PSA	0.30318
PolarSurfaceArea	95.54
Druglikeness	-5.3304
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; thio-amide/urea
Shape Index	0.56522
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	7
Symmetricatoms	2
BasicNitrogens	1
StereoCon

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1 - (2Z)-N-benzyl-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)ethanethioamide | 2 - (2Z)-N-benzyl-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)ethanethioamide

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