1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea

C18H22N2S — CID 8770481

IUPAC1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(CN(C)C(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-15-8-10-17(11-9-15)14-20(2)18(21)19-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,19,21)
InChIKeyASELYYVJKWQKQL-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.54
Rot. Bonds5

About 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea

1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 8770481) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID8770481
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(CN(C)C(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-15-8-10-17(11-9-15)14-20(2)18(21)19-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,19,21)
InChIKeyASELYYVJKWQKQL-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-phenylethyl)-1-(thiophen-3-ylmethyl)thiourea
CID 9284077
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8530762
1,3-dibenzyl-1-methylthiourea
CID 3811555
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-benzyl-1-ethyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891107
1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 4166728
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 19464871
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylethyl)thiourea
CID 135570435
2-(4-methylphenyl)ethylthiourea
CID 23143314
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 922734

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea (CID 8770481) is 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea is Cc1ccc(CN(C)C(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is ASELYYVJKWQKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-15-8-10-17(11-9-15)14-20(2)18(21)19-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,19,21).
What are the key properties of 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 298.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8770481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).