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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Related Compounds

N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
CID 111676950
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
5-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82687731
1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111496204
(2S)-N-methyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 94155976
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113
N-benzyl-N-methylpyridine-4-carboxamide
CID 7038821
(2R)-2-amino-N-(2-phenylsulfanylpropyl)propanamide;hydrochloride
CID 119335478
4-amino-N-(2-phenylsulfanylpropyl)butanamide
CID 119335487
2-[2-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]ethoxy]acetic acid
CID 79463348
2-methyl-2-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 61266937
N'-benzyl-N,N'-dimethyl-N-(2-pyridin-4-ylethyl)oxamide
CID 108984872

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).