1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea

C17H21N3OS — CID 71867697

IUPAC1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea
SMILESCC(CNC(=O)N(C)Cc1ccncc1)Sc1ccccc1
InChIInChI=1S/C17H21N3OS/c1-14(22-16-6-4-3-5-7-16)12-19-17(21)20(2)13-15-8-10-18-11-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,21)
InChIKeyZNMWYZPWSSWOAA-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.40
Rot. Bonds6

About 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea

1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 71867697) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID71867697
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea
SMILESCC(CNC(=O)N(C)Cc1ccncc1)Sc1ccccc1
InChIInChI=1S/C17H21N3OS/c1-14(22-16-6-4-3-5-7-16)12-19-17(21)20(2)13-15-8-10-18-11-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,21)
InChIKeyZNMWYZPWSSWOAA-UHFFFAOYSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea (CID 71867697) is 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea is CC(CNC(=O)N(C)Cc1ccncc1)Sc1ccccc1.
What is the InChIKey of 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is ZNMWYZPWSSWOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-14(22-16-6-4-3-5-7-16)12-19-17(21)20(2)13-15-8-10-18-11-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,21).
What are the key properties of 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea?
1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 315.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-phenylsulfanylpropyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 71867697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).