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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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