1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea

C13H12ClFN2OS — CID 47032127

IUPAC1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H12ClFN2OS/c1-8-4-5-19-12(8)7-16-13(18)17-11-3-2-9(15)6-10(11)14/h2-6H,7H2,1H3,(H2,16,17,18)
InChIKeyCNWFRDVTDTWHHS-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.17
Rot. Bonds3

About 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea

1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 47032127) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID47032127
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H12ClFN2OS/c1-8-4-5-19-12(8)7-16-13(18)17-11-3-2-9(15)6-10(11)14/h2-6H,7H2,1H3,(H2,16,17,18)
InChIKeyCNWFRDVTDTWHHS-UHFFFAOYSA-N
XLogP4.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47032336
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431023
1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 86882937
2-chloro-N-cyclopropyl-5-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzamide
CID 55836455
1-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031800
4-amino-2-chloro-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 78984714
3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 2454561
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea (CID 47032127) is 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is CNWFRDVTDTWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-8-4-5-19-12(8)7-16-13(18)17-11-3-2-9(15)6-10(11)14/h2-6H,7H2,1H3,(H2,16,17,18).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 298.77 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 47032127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).