1-[(4-methoxyphenyl)methyl]-3-phenylthiourea

C15H16N2OS — CID 773303

IUPAC1-[(4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N2OS/c1-18-14-9-7-12(8-10-14)11-16-15(19)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,16,17,19)
InChIKeyKYYMYUIAHXUHIT-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.18
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea

1-[(4-methoxyphenyl)methyl]-3-phenylthiourea (PubChem CID 773303) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-phenylthiourea
PubChem CID773303
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N2OS/c1-18-14-9-7-12(8-10-14)11-16-15(19)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,16,17,19)
InChIKeyKYYMYUIAHXUHIT-UHFFFAOYSA-N
XLogP3.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.18
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-phenylthiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea (CID 773303) is 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea is COc1ccc(CNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is KYYMYUIAHXUHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-18-14-9-7-12(8-10-14)11-16-15(19)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,16,17,19).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
1-[(4-methoxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 272.37 g/mol, XLogP of 3.18, 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-phenylthiourea is sourced from PubChem (CID 773303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).