1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea

C17H19N3OS — CID 86987117

IUPAC1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea
SMILESCSc1ccccc1NC(=O)N(Cc1ccncc1)C1CC1
InChIInChI=1S/C17H19N3OS/c1-22-16-5-3-2-4-15(16)19-17(21)20(14-6-7-14)12-13-8-10-18-11-9-13/h2-5,8-11,14H,6-7,12H2,1H3,(H,19,21)
InChIKeySPZCTFOKYNRTKH-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.00
Rot. Bonds5

About 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea

1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 86987117) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID86987117
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea
SMILESCSc1ccccc1NC(=O)N(Cc1ccncc1)C1CC1
InChIInChI=1S/C17H19N3OS/c1-22-16-5-3-2-4-15(16)19-17(21)20(14-6-7-14)12-13-8-10-18-11-9-13/h2-5,8-11,14H,6-7,12H2,1H3,(H,19,21)
InChIKeySPZCTFOKYNRTKH-UHFFFAOYSA-N
XLogP4.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea (CID 86987117) is 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea is CSc1ccccc1NC(=O)N(Cc1ccncc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is SPZCTFOKYNRTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-22-16-5-3-2-4-15(16)19-17(21)20(14-6-7-14)12-13-8-10-18-11-9-13/h2-5,8-11,14H,6-7,12H2,1H3,(H,19,21).
What are the key properties of 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea?
1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 313.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 86987117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).