1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea

C23H25N3OS — CID 91474794

IUPAC1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Sc2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C23H25N3OS/c1-16(2)15-18-8-12-20(13-9-18)28-22-21(5-4-14-24-22)26-23(27)25-19-10-6-17(3)7-11-19/h4-14,16H,15H2,1-3H3,(H2,25,26,27)
InChIKeyVCDMXMIWKWUTQX-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.38
Rot. Bonds6

About 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea

1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea (PubChem CID 91474794) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea
PubChem CID91474794
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Sc2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C23H25N3OS/c1-16(2)15-18-8-12-20(13-9-18)28-22-21(5-4-14-24-22)26-23(27)25-19-10-6-17(3)7-11-19/h4-14,16H,15H2,1-3H3,(H2,25,26,27)
InChIKeyVCDMXMIWKWUTQX-UHFFFAOYSA-N
XLogP6.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea (CID 91474794) is 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea is Cc1ccc(NC(=O)Nc2cccnc2Sc2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea?
The InChIKey is VCDMXMIWKWUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-16(2)15-18-8-12-20(13-9-18)28-22-21(5-4-14-24-22)26-23(27)25-19-10-6-17(3)7-11-19/h4-14,16H,15H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea?
1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea has a molecular weight of 391.54 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3-pyridinyl]urea is sourced from PubChem (CID 91474794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).