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

C15H12Cl3FN2S — CID 3574054

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl3FN2S/c16-11-3-1-9(13(17)5-11)7-20-15(22)21-8-10-2-4-12(19)6-14(10)18/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyVGEIGXBKJYNKLT-UHFFFAOYSA-N
MW377.70 g/mol
LogP4.95
Rot. Bonds4

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

1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 3574054) has the molecular formula C15H12Cl3FN2S and a molecular weight of 377.70 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID3574054
Molecular FormulaC15H12Cl3FN2S
Molecular Weight377.70 g/mol
Exact Mass375.98
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl3FN2S/c16-11-3-1-9(13(17)5-11)7-20-15(22)21-8-10-2-4-12(19)6-14(10)18/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyVGEIGXBKJYNKLT-UHFFFAOYSA-N
XLogP4.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.70
LogP ≤ 54.95
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-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3773281
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
CID 2725843
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
CID 51000201

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 3574054) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)NCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is VGEIGXBKJYNKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3FN2S/c16-11-3-1-9(13(17)5-11)7-20-15(22)21-8-10-2-4-12(19)6-14(10)18/h1-6H,7-8H2,(H2,20,21,22).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 377.70 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3574054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).