1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea

C16H23FN2S — CID 24501815

IUPAC1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCC1CCCC(NC(=S)NCc2ccc(F)cc2)C1C
InChIInChI=1S/C16H23FN2S/c1-11-4-3-5-15(12(11)2)19-16(20)18-10-13-6-8-14(17)9-7-13/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,18,19,20)
InChIKeyYFBJGYBZUDJHJR-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.61
Rot. Bonds3

About 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 24501815) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID24501815
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCC1CCCC(NC(=S)NCc2ccc(F)cc2)C1C
InChIInChI=1S/C16H23FN2S/c1-11-4-3-5-15(12(11)2)19-16(20)18-10-13-6-8-14(17)9-7-13/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,18,19,20)
InChIKeyYFBJGYBZUDJHJR-UHFFFAOYSA-N
XLogP3.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R)-N-[(4-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 11920641
N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 40640694
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
CID 11936388
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
CID 11936385
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 24501815) is 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea is CC1CCCC(NC(=S)NCc2ccc(F)cc2)C1C.
What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is YFBJGYBZUDJHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-11-4-3-5-15(12(11)2)19-16(20)18-10-13-6-8-14(17)9-7-13/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 294.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 24501815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).