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

C16H18N2OS — CID 886368

IUPAC1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C16H18N2OS/c1-12-5-3-4-6-15(12)18-16(20)17-11-13-7-9-14(19-2)10-8-13/h3-10H,11H2,1-2H3,(H2,17,18,20)
InChIKeySCHVUKKYXJNXDK-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.49
Rot. Bonds4

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

1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea (PubChem CID 886368) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea
PubChem CID886368
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C16H18N2OS/c1-12-5-3-4-6-15(12)18-16(20)17-11-13-7-9-14(19-2)10-8-13/h3-10H,11H2,1-2H3,(H2,17,18,20)
InChIKeySCHVUKKYXJNXDK-UHFFFAOYSA-N
XLogP3.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea (CID 886368) is 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea is COc1ccc(CNC(=S)Nc2ccccc2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea?
The InChIKey is SCHVUKKYXJNXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-5-3-4-6-15(12)18-16(20)17-11-13-7-9-14(19-2)10-8-13/h3-10H,11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 886368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).