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Chemical ID: 4543049
Chemical ID:
4543049
Name [?]:
1-(3-methylcyclohexylidene)amino-3-phenyl-thiourea
SMILES [?]:
CC1CCCC(=NNC(=S)Nc2ccccc2)C1
InChi [?]:
InChI=1/C14H19N3S/c1-11-6-5-9-13(10-11)16-17-14(18)15-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,4,3,13,17,5,18,2,12,6,9,11,7,8,10/E:(3,4)(7,8)/rA:18cCCCCCCNNCSNCCCCCCC/rB:s1;s2;s3;s4;s5;w6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s2s6;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19N3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0958 |
Area: | 465.393 |
Solvation: | -1.53906 |
Coulombic: | -23.8114 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 261.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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