1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea

C13H16FN3OS — CID 61122214

IUPAC1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea
SMILESNC(=S)C1(NC(=O)Nc2ccccc2F)CCCC1
InChIInChI=1S/C13H16FN3OS/c14-9-5-1-2-6-10(9)16-12(18)17-13(11(15)19)7-3-4-8-13/h1-2,5-6H,3-4,7-8H2,(H2,15,19)(H2,16,17,18)
InChIKeyJLGWQBROXOBZAA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.55
Rot. Bonds3

About 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea

1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea (PubChem CID 61122214) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea
PubChem CID61122214
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea
SMILESNC(=S)C1(NC(=O)Nc2ccccc2F)CCCC1
InChIInChI=1S/C13H16FN3OS/c14-9-5-1-2-6-10(9)16-12(18)17-13(11(15)19)7-3-4-8-13/h1-2,5-6H,3-4,7-8H2,(H2,15,19)(H2,16,17,18)
InChIKeyJLGWQBROXOBZAA-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 61123214
N-(1-carbamothioylcycloheptyl)-2-(2-fluorophenyl)acetamide
CID 61119179
1-[(2,3-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61208643
1-(1-carbamothioylcyclopentyl)-3-(3-methylphenyl)urea
CID 61122216
1-(2-fluorophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619728
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
CID 79749223
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
2-(1-aminocyclopentyl)-N-(2-fluorophenyl)acetamide
CID 64685138
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
1-(2-fluoroanilino)cyclohexane-1-carboxylate
CID 7158135

Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea (CID 61122214) is 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea is NC(=S)C1(NC(=O)Nc2ccccc2F)CCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea?
The InChIKey is JLGWQBROXOBZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-9-5-1-2-6-10(9)16-12(18)17-13(11(15)19)7-3-4-8-13/h1-2,5-6H,3-4,7-8H2,(H2,15,19)(H2,16,17,18).
What are the key properties of 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea?
1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea has a molecular weight of 281.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea is sourced from PubChem (CID 61122214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).