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

C16H16ClFN2O2S — CID 1297290

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H16ClFN2O2S/c1-21-14-6-3-10(7-15(14)22-2)9-19-16(23)20-11-4-5-13(18)12(17)8-11/h3-8H,9H2,1-2H3,(H2,19,20,23)
InChIKeyUJSLYVRZACPZRK-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.98
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea (PubChem CID 1297290) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
PubChem CID1297290
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H16ClFN2O2S/c1-21-14-6-3-10(7-15(14)22-2)9-19-16(23)20-11-4-5-13(18)12(17)8-11/h3-8H,9H2,1-2H3,(H2,19,20,23)
InChIKeyUJSLYVRZACPZRK-UHFFFAOYSA-N
XLogP3.98
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.98
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-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea (CID 1297290) is 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The InChIKey is UJSLYVRZACPZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c1-21-14-6-3-10(7-15(14)22-2)9-19-16(23)20-11-4-5-13(18)12(17)8-11/h3-8H,9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea has a molecular weight of 354.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1297290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).