1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea

C23H25N3OS — CID 68530100

IUPAC1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C23H25N3OS/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27)
InChIKeyVZYJPMFMCIMJOD-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.48
Rot. Bonds4

About 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea

1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea (PubChem CID 68530100) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea
PubChem CID68530100
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C23H25N3OS/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27)
InChIKeyVZYJPMFMCIMJOD-UHFFFAOYSA-N
XLogP6.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea (CID 68530100) is 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea?
The InChIKey is VZYJPMFMCIMJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea?
1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea has a molecular weight of 391.54 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 68530100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).