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Chemical ID: 6168569
Chemical ID:
6168569
Name [?]:
1-ethyl-3-(4-phenylthiazol-2-yl)-thiourea
SMILES [?]:
CCNC(=S)Nc1nc(cs1)c2ccccc2
InChi [?]:
InChI=1/C12H13N3S2/c1-2-13-11(16)15-12-14-10(8-17-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,16,13,17,10,12,9,4,7,3,8,6,5,11/E:(4,5)(6,7)/rA:17nCCNCSNCNCCSCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3S2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80042 |
Area: | 448.084 |
Solvation: | -1.40169 |
Coulombic: | -32.2406 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.384 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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