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Chemical ID: 3997268
Chemical ID:
3997268
Name [?]:
3-amino-N-(4-chlorophenyl)-3-thioxo-propanamide
SMILES [?]:
c1cc(ccc1NC(=O)CC(=S)N)Cl
InChi [?]:
InChI=1/C9H9ClN2OS/c10-6-1-3-7(4-2-6)12-9(13)5-8(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,10,3,6,11,8,14,13,7,9,12/E:(1,2)(3,4)/rA:14nCCCCCCNCOCCSNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s11;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9ClN2OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.44314 |
Area: | 393.766 |
Solvation: | -2.40102 |
Coulombic: | -36.3217 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.699 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.94 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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