1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea

C19H24N4OS — CID 142402056

IUPAC1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN(CC1CCC1)Sc1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C19H24N4OS/c1-23(14-16-3-2-4-16)25-18-7-5-17(6-8-18)22-19(24)21-13-15-9-11-20-12-10-15/h5-12,16H,2-4,13-14H2,1H3,(H2,21,22,24)
InChIKeySOYXRVDTPLQKIE-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 142402056) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID142402056
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN(CC1CCC1)Sc1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C19H24N4OS/c1-23(14-16-3-2-4-16)25-18-7-5-17(6-8-18)22-19(24)21-13-15-9-11-20-12-10-15/h5-12,16H,2-4,13-14H2,1H3,(H2,21,22,24)
InChIKeySOYXRVDTPLQKIE-UHFFFAOYSA-N
XLogP4.14
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.14
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-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
CID 135231531
1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231291
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
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-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
5-(pyridin-4-ylmethylcarbamoylamino)pyridine-2-carboxamide
CID 135223514
1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 142402036
1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618972
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
CID 142402002
CID 142402002
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea (CID 142402056) is 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea is CN(CC1CCC1)Sc1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is SOYXRVDTPLQKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-23(14-16-3-2-4-16)25-18-7-5-17(6-8-18)22-19(24)21-13-15-9-11-20-12-10-15/h5-12,16H,2-4,13-14H2,1H3,(H2,21,22,24).
What are the key properties of 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 356.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 142402056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).