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Chemical ID: 7144909
Chemical ID:
7144909
Name [?]:
1-allyl-3-(4-phenylthiazol-2-yl)-thiourea
SMILES [?]:
C=CCNC(=S)Nc1nc(cs1)c2ccccc2
InChi [?]:
InChI=1/C13H13N3S2/c1-2-8-14-12(17)16-13-15-11(9-18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,3,11,13,10,5,8,4,9,7,6,12/E:(4,5)(6,7)/rA:18nCCCNCSNCNCCSCCCCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3S2 |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.244 |
Area: | 468.493 |
Solvation: | -1.46828 |
Coulombic: | -33.7916 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.395 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.14 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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