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

C15H15ClN2OS — CID 759006

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C15H15ClN2OS/c1-19-14-8-7-11(9-13(14)16)10-17-15(20)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyIRUNHOGJRPZECO-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.84
Rot. Bonds4

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

1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea (PubChem CID 759006) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea
PubChem CID759006
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C15H15ClN2OS/c1-19-14-8-7-11(9-13(14)16)10-17-15(20)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyIRUNHOGJRPZECO-UHFFFAOYSA-N
XLogP3.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.84
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-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea (CID 759006) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea is COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is IRUNHOGJRPZECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-19-14-8-7-11(9-13(14)16)10-17-15(20)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea?
1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 306.82 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 759006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).