1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea

C15H13Cl2FN2OS — CID 3254849

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13Cl2FN2OS/c1-21-14-5-3-10(16)7-13(14)20-15(22)19-8-9-2-4-12(18)11(17)6-9/h2-7H,8H2,1H3,(H2,19,20,22)
InChIKeyXQMDVWQBQCDDPY-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.63
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea

1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea (PubChem CID 3254849) has the molecular formula C15H13Cl2FN2OS and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
PubChem CID3254849
Molecular FormulaC15H13Cl2FN2OS
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13Cl2FN2OS/c1-21-14-5-3-10(16)7-13(14)20-15(22)19-8-9-2-4-12(18)11(17)6-9/h2-7H,8H2,1H3,(H2,19,20,22)
InChIKeyXQMDVWQBQCDDPY-UHFFFAOYSA-N
XLogP4.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3793426
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(5-chloro-2-methoxyphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924090

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea (CID 3254849) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea is COc1ccc(Cl)cc1NC(=S)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The InChIKey is XQMDVWQBQCDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2OS/c1-21-14-5-3-10(16)7-13(14)20-15(22)19-8-9-2-4-12(18)11(17)6-9/h2-7H,8H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea has a molecular weight of 359.25 g/mol, XLogP of 4.63, 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-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea is sourced from PubChem (CID 3254849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).