1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea

C13H13N3OS — CID 135231096

IUPAC1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S)cc1
InChIInChI=1S/C13H13N3OS/c17-13(15-9-10-5-7-14-8-6-10)16-11-1-3-12(18)4-2-11/h1-8,18H,9H2,(H2,15,16,17)
InChIKeySJYIJKOVPULBNK-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.69
Rot. Bonds3

About 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea

1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea (PubChem CID 135231096) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
PubChem CID135231096
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S)cc1
InChIInChI=1S/C13H13N3OS/c17-13(15-9-10-5-7-14-8-6-10)16-11-1-3-12(18)4-2-11/h1-8,18H,9H2,(H2,15,16,17)
InChIKeySJYIJKOVPULBNK-UHFFFAOYSA-N
XLogP2.69
TPSA54.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
CID 142402002
CID 142402002
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
5-(pyridin-4-ylmethylcarbamoylamino)pyridine-2-carboxamide
CID 135223514
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
CID 135231531
N-[(3,5-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778558

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea (CID 135231096) is 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea is O=C(NCc1ccncc1)Nc1ccc(S)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea?
The InChIKey is SJYIJKOVPULBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-13(15-9-10-5-7-14-8-6-10)16-11-1-3-12(18)4-2-11/h1-8,18H,9H2,(H2,15,16,17).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea?
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea has a molecular weight of 259.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea is sourced from PubChem (CID 135231096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).