1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea

C19H16Cl2N4OS — CID 51031087

IUPAC1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C19H16Cl2N4OS/c1-11-9-12(2)23-19(22-11)27-15-6-4-14(5-7-15)24-18(26)25-17-8-3-13(20)10-16(17)21/h3-10H,1-2H3,(H2,24,25,26)
InChIKeyIJTZSFOCYFKNMG-UHFFFAOYSA-N
MW419.34 g/mol
LogP6.20
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea

1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea (PubChem CID 51031087) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea
PubChem CID51031087
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C19H16Cl2N4OS/c1-11-9-12(2)23-19(22-11)27-15-6-4-14(5-7-15)24-18(26)25-17-8-3-13(20)10-16(17)21/h3-10H,1-2H3,(H2,24,25,26)
InChIKeyIJTZSFOCYFKNMG-UHFFFAOYSA-N
XLogP6.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)urea
CID 27036650
N-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4294773
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
1-(4-acetylphenyl)-3-(2,4-dichlorophenyl)urea
CID 17283819
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-(6-amino-2-methyl-3-pyridinyl)-3-(4-chlorophenyl)urea
CID 82331044
N-(2,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780189
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropanecarboxamide
CID 15079946
2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
CID 24677204
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea (CID 51031087) is 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea is Cc1cc(C)nc(Sc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea?
The InChIKey is IJTZSFOCYFKNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c1-11-9-12(2)23-19(22-11)27-15-6-4-14(5-7-15)24-18(26)25-17-8-3-13(20)10-16(17)21/h3-10H,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea?
1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea has a molecular weight of 419.34 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]urea is sourced from PubChem (CID 51031087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).