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

C15H14ClFN2OS — CID 972352

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClFN2OS/c1-20-12-5-2-10(3-6-12)9-18-15(21)19-11-4-7-14(17)13(16)8-11/h2-8H,9H2,1H3,(H2,18,19,21)
InChIKeyPJDUFKAOMSSNDM-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.97
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 972352) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID972352
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClFN2OS/c1-20-12-5-2-10(3-6-12)9-18-15(21)19-11-4-7-14(17)13(16)8-11/h2-8H,9H2,1H3,(H2,18,19,21)
InChIKeyPJDUFKAOMSSNDM-UHFFFAOYSA-N
XLogP3.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.97
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
AG-26
CID 727787
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 3714341
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-[(3-Chloro-4-propoxyphenyl)methyl]-3-phenylthiourea
CID 1931924
3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
CID 2134298
1-(4-Chlorobenzyl)-3-(2-methoxyphenyl)thiourea
CID 797087
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681
1-(4-Fluorobenzyl)-3-(3-methoxyphenyl)thiourea
CID 886192
1-(4-Chloro-2-methylphenyl)-3-(3-methoxybenzyl)thiourea
CID 895511
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
N-(5-chloro-2-methylphenyl)-N'-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 1298134

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 972352) is 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is PJDUFKAOMSSNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c1-20-12-5-2-10(3-6-12)9-18-15(21)19-11-4-7-14(17)13(16)8-11/h2-8H,9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 324.81 g/mol, XLogP of 3.97, 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)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 972352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).