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

C19H18N4OS — CID 15079922

IUPAC1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N4OS/c1-13-12-14(2)21-19(20-13)25-17-10-8-16(9-11-17)23-18(24)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,22,23,24)
InChIKeyWQIRULKPFFTAMD-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.89
Rot. Bonds4

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

1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea (PubChem CID 15079922) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea
PubChem CID15079922
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N4OS/c1-13-12-14(2)21-19(20-13)25-17-10-8-16(9-11-17)23-18(24)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,22,23,24)
InChIKeyWQIRULKPFFTAMD-UHFFFAOYSA-N
XLogP4.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea (CID 15079922) is 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea is Cc1cc(C)nc(Sc2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea?
The InChIKey is WQIRULKPFFTAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13-12-14(2)21-19(20-13)25-17-10-8-16(9-11-17)23-18(24)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea?
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea has a molecular weight of 350.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 15079922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).