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

C15H13Cl2FN2S — CID 3773394

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)cc2F)c(Cl)c1
InChIInChI=1S/C15H13Cl2FN2S/c1-9-2-5-14(12(17)6-9)20-15(21)19-8-10-3-4-11(16)7-13(10)18/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyZCUQJIUQVHTHIV-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.93
Rot. Bonds3

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

1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea (PubChem CID 3773394) has the molecular formula C15H13Cl2FN2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
PubChem CID3773394
Molecular FormulaC15H13Cl2FN2S
Molecular Weight343.25 g/mol
Exact Mass342.02
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)cc2F)c(Cl)c1
InChIInChI=1S/C15H13Cl2FN2S/c1-9-2-5-14(12(17)6-9)20-15(21)19-8-10-3-4-11(16)7-13(10)18/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyZCUQJIUQVHTHIV-UHFFFAOYSA-N
XLogP4.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
2-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841500
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 3546716
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
CID 3875976
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
4-chloro-N-[(3,5-dimethylphenyl)methyl]-2-fluoroaniline
CID 55026237
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
N-[(4-bromo-2-fluorophenyl)methyl]-2,4-dichloroaniline
CID 43242981

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea (CID 3773394) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccc(Cl)cc2F)c(Cl)c1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea?
The InChIKey is ZCUQJIUQVHTHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2S/c1-9-2-5-14(12(17)6-9)20-15(21)19-8-10-3-4-11(16)7-13(10)18/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea?
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea has a molecular weight of 343.25 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 3773394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).