1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea

C17H19ClN2O2S — CID 1297363

IUPAC1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H19ClN2O2S/c1-21-15-8-5-13(9-16(15)22-2)11-20-17(23)19-10-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H2,19,20,23)
InChIKeyPQOIANZRFSDJSS-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.52
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea

1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea (PubChem CID 1297363) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea
PubChem CID1297363
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H19ClN2O2S/c1-21-15-8-5-13(9-16(15)22-2)11-20-17(23)19-10-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H2,19,20,23)
InChIKeyPQOIANZRFSDJSS-UHFFFAOYSA-N
XLogP3.52
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea (CID 1297363) is 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The InChIKey is PQOIANZRFSDJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-21-15-8-5-13(9-16(15)22-2)11-20-17(23)19-10-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea has a molecular weight of 350.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1297363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).