ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4271187

Chemical ID:

4271187

Name [?]:

4-(2-thienyl)-2-thioxo-5,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

SMILES [?]:

c1cc(sc1)C2=C3CCCCC3=NC(=S)C2C#N

InChi [?]:

InChI=1/C14H12N2S2/c15-8-10-13(12-6-3-7-18-12)9-4-1-2-5-11(9)16-14(10)17/h3,6-7,10H,1-2,4-5H2

InChi Info:

AuxInfo=1/0/N:9,10,1,8,11,2,5,17,7,16,12,3,6,14,18,13,15,4/rA:18cCCCSCCCCCCCCNCSCCN/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;s9;s10;s7s11;d12;s13;d14;s6s14;s16;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂S₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	9.36637
Area:	436.231
Solvation:	-1.5394
Coulombic:	-9.64963

Bond Count [?]

All:	20
Single:	14
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	272.391
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.77
LogP (Chemaxon):	3.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value