1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea

C13H15F2N3OS — CID 62956599

IUPAC1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
SMILESNC(=S)C1CCCC1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N3OS/c14-7-4-5-11(9(15)6-7)18-13(19)17-10-3-1-2-8(10)12(16)20/h4-6,8,10H,1-3H2,(H2,16,20)(H2,17,18,19)
InChIKeyHGEQHWRQOFNTIM-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.54
Rot. Bonds3

About 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea

1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea (PubChem CID 62956599) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
PubChem CID62956599
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
SMILESNC(=S)C1CCCC1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N3OS/c14-7-4-5-11(9(15)6-7)18-13(19)17-10-3-1-2-8(10)12(16)20/h4-6,8,10H,1-3H2,(H2,16,20)(H2,17,18,19)
InChIKeyHGEQHWRQOFNTIM-UHFFFAOYSA-N
XLogP2.54
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.54
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-(2,4-difluorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103710023
1-(2,4-difluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 47091282
2-[(4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816695
N-(2-carbamothioylcyclopentyl)-3-fluorobenzamide
CID 62956397
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854411
1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
CID 55152530
1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 61123214
1-(2,4-difluorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652927
N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide
CID 107987795
1-(2,4-difluorophenyl)-3-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 6928627
1-(2,4-difluorophenyl)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]urea
CID 27235394
1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea
CID 61118848

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea (CID 62956599) is 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea is NC(=S)C1CCCC1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
The InChIKey is HGEQHWRQOFNTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c14-7-4-5-11(9(15)6-7)18-13(19)17-10-3-1-2-8(10)12(16)20/h4-6,8,10H,1-3H2,(H2,16,20)(H2,17,18,19).
What are the key properties of 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea has a molecular weight of 299.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 62956599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).