1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea

C14H15ClN4OS — CID 1484523

IUPAC1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea
SMILESCC(C)Sc1cc(Cl)nc(NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C14H15ClN4OS/c1-9(2)21-12-8-11(15)17-13(18-12)19-14(20)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,16,17,18,19,20)
InChIKeyNONIHUUIMOCSFI-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.27
Rot. Bonds4

About 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea

1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea (PubChem CID 1484523) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea
PubChem CID1484523
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea
SMILESCC(C)Sc1cc(Cl)nc(NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C14H15ClN4OS/c1-9(2)21-12-8-11(15)17-13(18-12)19-14(20)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,16,17,18,19,20)
InChIKeyNONIHUUIMOCSFI-UHFFFAOYSA-N
XLogP4.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea?
The IUPAC name of 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea (CID 1484523) is 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea?
The canonical SMILES for 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea is CC(C)Sc1cc(Cl)nc(NC(=O)Nc2ccccc2)n1.
What is the InChIKey of 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea?
The InChIKey is NONIHUUIMOCSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-9(2)21-12-8-11(15)17-13(18-12)19-14(20)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea?
1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea has a molecular weight of 322.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-propan-2-ylsulfanylpyrimidin-2-yl)-3-phenylurea is sourced from PubChem (CID 1484523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).