1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea

C17H20N4OS — CID 135231531

IUPAC1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(SN2CCCC2)cc1
InChIInChI=1S/C17H20N4OS/c22-17(19-13-14-7-9-18-10-8-14)20-15-3-5-16(6-4-15)23-21-11-1-2-12-21/h3-10H,1-2,11-13H2,(H2,19,20,22)
InChIKeyGEOGYMUJYXPTNB-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.51
Rot. Bonds5

About 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea

1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea (PubChem CID 135231531) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
PubChem CID135231531
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(SN2CCCC2)cc1
InChIInChI=1S/C17H20N4OS/c22-17(19-13-14-7-9-18-10-8-14)20-15-3-5-16(6-4-15)23-21-11-1-2-12-21/h3-10H,1-2,11-13H2,(H2,19,20,22)
InChIKeyGEOGYMUJYXPTNB-UHFFFAOYSA-N
XLogP3.51
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate
CID 142401990
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 142402056
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
CID 142402002
CID 142402002
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231518
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea (CID 135231531) is 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea is O=C(NCc1ccncc1)Nc1ccc(SN2CCCC2)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea?
The InChIKey is GEOGYMUJYXPTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c22-17(19-13-14-7-9-18-10-8-14)20-15-3-5-16(6-4-15)23-21-11-1-2-12-21/h3-10H,1-2,11-13H2,(H2,19,20,22).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea?
1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea has a molecular weight of 328.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea is sourced from PubChem (CID 135231531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).