1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C17H23N5OS — CID 135231291

IUPAC1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCN(Sc1ccc(NC(=O)NCc2cn[nH]c2)cc1)C1CCCC1
InChIInChI=1S/C17H23N5OS/c1-22(15-4-2-3-5-15)24-16-8-6-14(7-9-16)21-17(23)18-10-13-11-19-20-12-13/h6-9,11-12,15H,2-5,10H2,1H3,(H,19,20)(H2,18,21,23)
InChIKeyYPXYAXLFAJCKBO-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.61
Rot. Bonds6

About 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135231291) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135231291
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCN(Sc1ccc(NC(=O)NCc2cn[nH]c2)cc1)C1CCCC1
InChIInChI=1S/C17H23N5OS/c1-22(15-4-2-3-5-15)24-16-8-6-14(7-9-16)21-17(23)18-10-13-11-19-20-12-13/h6-9,11-12,15H,2-5,10H2,1H3,(H,19,20)(H2,18,21,23)
InChIKeyYPXYAXLFAJCKBO-UHFFFAOYSA-N
XLogP3.61
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
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-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
1-[4-[cyclobutylmethyl(methyl)amino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 142402056
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
N-(4-methoxyphenyl)-4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzamide
CID 135223318
1-[4-[(5-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 162148289
1-[4-(2-methylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223269
1-[4-(5-benzyl-1,3-thiazol-2-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223230
N-(1H-pyrazol-4-ylmethyl)thiane-2-carboxamide
CID 80595279
1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231070
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155
4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
CID 174214469
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135231291) is 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is CN(Sc1ccc(NC(=O)NCc2cn[nH]c2)cc1)C1CCCC1.
What is the InChIKey of 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is YPXYAXLFAJCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-22(15-4-2-3-5-15)24-16-8-6-14(7-9-16)21-17(23)18-10-13-11-19-20-12-13/h6-9,11-12,15H,2-5,10H2,1H3,(H,19,20)(H2,18,21,23).
What are the key properties of 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 345.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopentyl(methyl)amino]sulfanylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135231291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).