1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea

C15H14ClFN2OS — CID 53488642

IUPAC1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1cccc(Cl)c1F
InChIInChI=1S/C15H14ClFN2OS/c1-9-6-7-13(20-2)12(8-9)19-15(21)18-11-5-3-4-10(16)14(11)17/h3-8H,1-2H3,(H2,18,19,21)
InChIKeyLSCYLKMNQUSRSC-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea

1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 53488642) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID53488642
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1cccc(Cl)c1F
InChIInChI=1S/C15H14ClFN2OS/c1-9-6-7-13(20-2)12(8-9)19-15(21)18-11-5-3-4-10(16)14(11)17/h3-8H,1-2H3,(H2,18,19,21)
InChIKeyLSCYLKMNQUSRSC-UHFFFAOYSA-N
XLogP4.61
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.61
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-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(5-chloro-2-methoxyphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924090
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
N-(3-chloro-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)propanediamide
CID 108955088
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364769
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea (CID 53488642) is 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea is COc1ccc(C)cc1NC(=S)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is LSCYLKMNQUSRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c1-9-6-7-13(20-2)12(8-9)19-15(21)18-11-5-3-4-10(16)14(11)17/h3-8H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea?
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 324.81 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 53488642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).