1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea

C13H19N3O2S — CID 91181295

IUPAC1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea
SMILESC=S(=O)(NC(=O)NC1CCCC1)c1ccc(N)cc1
InChIInChI=1S/C13H19N3O2S/c1-19(18,12-8-6-10(14)7-9-12)16-13(17)15-11-4-2-3-5-11/h6-9,11H,1-5,14H2,(H2,15,16,17,18)
InChIKeyVNRQIMUKBMZHSS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.50
Rot. Bonds3

About 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea

1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea (PubChem CID 91181295) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea
PubChem CID91181295
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea
SMILESC=S(=O)(NC(=O)NC1CCCC1)c1ccc(N)cc1
InChIInChI=1S/C13H19N3O2S/c1-19(18,12-8-6-10(14)7-9-12)16-13(17)15-11-4-2-3-5-11/h6-9,11H,1-5,14H2,(H2,15,16,17,18)
InChIKeyVNRQIMUKBMZHSS-UHFFFAOYSA-N
XLogP1.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(cyclopentylcarbamoyl)benzamide
CID 108902754
1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea
CID 145139595
1-(4-aminophenyl)-3-cyclopropylurea
CID 25324133
4-amino-N-cyclodecylbenzenesulfonamide
CID 90455423
1-cycloheptyl-3-(3,4-dimethylphenyl)sulfonylurea
CID 154210091
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
1-cyclopentyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045085
4-amino-N-cyclohexylbenzamide;hydrochloride
CID 83814043
1-cyclohexyl-3-naphthalen-2-ylsulfonylurea
CID 163441997
1-[4-(cyclopentylsulfamoyl)phenyl]-3-cyclopropylurea
CID 119045070
1-cyclohexyl-3-(4-phenoxyphenyl)sulfonylurea
CID 163582481
2-(4-aminophenoxy)-N-(cyclohexylcarbamoyl)acetamide
CID 61026518

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea?
The IUPAC name of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea (CID 91181295) is 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea?
The canonical SMILES for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea is C=S(=O)(NC(=O)NC1CCCC1)c1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea?
The InChIKey is VNRQIMUKBMZHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-19(18,12-8-6-10(14)7-9-12)16-13(17)15-11-4-2-3-5-11/h6-9,11H,1-5,14H2,(H2,15,16,17,18).
What are the key properties of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea?
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea has a molecular weight of 281.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea is sourced from PubChem (CID 91181295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).