1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea

C18H28N2S — CID 19652677

IUPAC1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCc1ccc(CNC(=S)NC2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C18H28N2S/c1-13-5-7-15(8-6-13)12-19-17(21)20-16-9-14(2)10-18(3,4)11-16/h5-8,14,16H,9-12H2,1-4H3,(H2,19,20,21)
InChIKeyHGJJZFORRDSPIW-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.17
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea

1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 19652677) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID19652677
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCc1ccc(CNC(=S)NC2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C18H28N2S/c1-13-5-7-15(8-6-13)12-19-17(21)20-16-9-14(2)10-18(3,4)11-16/h5-8,14,16H,9-12H2,1-4H3,(H2,19,20,21)
InChIKeyHGJJZFORRDSPIW-UHFFFAOYSA-N
XLogP4.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 19652677) is 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea is Cc1ccc(CNC(=S)NC2CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is HGJJZFORRDSPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-13-5-7-15(8-6-13)12-19-17(21)20-16-9-14(2)10-18(3,4)11-16/h5-8,14,16H,9-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 304.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 19652677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).