1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea

C18H22N2S — CID 8619912

IUPAC1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-14(2)16-9-11-17(12-10-16)19-18(21)20(3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,19,21)
InChIKeyZZDLIBNRAAYXII-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.64
Rot. Bonds4

About 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea

1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8619912) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8619912
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-14(2)16-9-11-17(12-10-16)19-18(21)20(3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,19,21)
InChIKeyZZDLIBNRAAYXII-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8629153
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 8681429
6-N-benzyl-6-N-methyl-2-N-(4-propan-2-ylphenyl)pyridine-2,6-dicarboxamide
CID 109097697
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8684407
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea (CID 8619912) is 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is ZZDLIBNRAAYXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14(2)16-9-11-17(12-10-16)19-18(21)20(3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,19,21).
What are the key properties of 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 298.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8619912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).