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Chemical ID: 6946984

Chemical ID:

6946984

Name [?]:

N-[[4-(4-chlorophenyl)thiazol-2-yl]thiocarbamoyl]butanamide

SMILES [?]:

CCCC(=O)NC(=S)Nc1nc(cs1)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C14H14ClN3OS2/c1-2-3-12(19)17-13(20)18-14-16-11(8-21-14)9-4-6-10(15)7-5-9/h4-8H,2-3H2,1H3,(H2,16,17,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,3,16,20,17,19,13,15,18,12,4,7,10,21,11,6,9,5,8,14/E:(4,5)(6,7)/rA:21nCCCCONCSNCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄ClN₃OS₂
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7721
Area:	539.135
Solvation:	-2.70624
Coulombic:	-39.2281

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	339.865
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.01
LogP (Chemaxon):	4.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value