1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

C17H21N5OS — CID 23609684

IUPAC1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESCSc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5OS/c1-24-15-5-3-13(4-6-15)20-17(23)21-14-7-11-22(12-8-14)16-18-9-2-10-19-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,20,21,23)
InChIKeyMFQCNFUAGCLLNW-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.99
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (PubChem CID 23609684) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
PubChem CID23609684
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESCSc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5OS/c1-24-15-5-3-13(4-6-15)20-17(23)21-14-7-11-22(12-8-14)16-18-9-2-10-19-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,20,21,23)
InChIKeyMFQCNFUAGCLLNW-UHFFFAOYSA-N
XLogP2.99
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (CID 23609684) is 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is CSc1ccc(NC(=O)NC2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The InChIKey is MFQCNFUAGCLLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-24-15-5-3-13(4-6-15)20-17(23)21-14-7-11-22(12-8-14)16-18-9-2-10-19-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea has a molecular weight of 343.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 23609684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).