3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea

C16H17ClN2OS — CID 2105732

IUPAC3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-19(11-12-3-9-15(20-2)10-4-12)16(21)18-14-7-5-13(17)6-8-14/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyJBGFMJIKWZNFNA-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.18
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 2105732) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID2105732
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-19(11-12-3-9-15(20-2)10-4-12)16(21)18-14-7-5-13(17)6-8-14/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyJBGFMJIKWZNFNA-UHFFFAOYSA-N
XLogP4.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea (CID 2105732) is 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea is COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is JBGFMJIKWZNFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(11-12-3-9-15(20-2)10-4-12)16(21)18-14-7-5-13(17)6-8-14/h3-10H,11H2,1-2H3,(H,18,21).
What are the key properties of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea?
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 320.85 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 2105732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).