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

C13H15F2N3OS — CID 61123214

IUPAC1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
SMILESNC(=S)C1(NC(=O)Nc2ccc(F)cc2F)CCCC1
InChIInChI=1S/C13H15F2N3OS/c14-8-3-4-10(9(15)7-8)17-12(19)18-13(11(16)20)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,16,20)(H2,17,18,19)
InChIKeyCWOOOYLEGRSDOA-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.69
Rot. Bonds3

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

1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea (PubChem CID 61123214) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
PubChem CID61123214
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
SMILESNC(=S)C1(NC(=O)Nc2ccc(F)cc2F)CCCC1
InChIInChI=1S/C13H15F2N3OS/c14-8-3-4-10(9(15)7-8)17-12(19)18-13(11(16)20)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,16,20)(H2,17,18,19)
InChIKeyCWOOOYLEGRSDOA-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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-fluorophenyl)urea
CID 61122214
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea
CID 3719887
1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea
CID 1444577
1-[(1-aminocyclohexyl)methyl]-3-(2,4-difluorophenyl)urea
CID 61298666
1-(2,4-difluorophenyl)-3-(4-methylpiperidin-4-yl)urea
CID 114696666
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
1-N'-(2,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 175093639
1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea
CID 61118848
N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide
CID 61119962
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068

Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea (CID 61123214) is 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea is NC(=S)C1(NC(=O)Nc2ccc(F)cc2F)CCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
The InChIKey is CWOOOYLEGRSDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c14-8-3-4-10(9(15)7-8)17-12(19)18-13(11(16)20)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,16,20)(H2,17,18,19).
What are the key properties of 1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea?
1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea has a molecular weight of 299.35 g/mol, XLogP of 2.69, 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 61123214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).