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

C13H16ClN3OS — CID 55152530

IUPAC1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
SMILESNC(=S)C1CCCC1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c14-8-3-1-4-9(7-8)16-13(18)17-11-6-2-5-10(11)12(15)19/h1,3-4,7,10-11H,2,5-6H2,(H2,15,19)(H2,16,17,18)
InChIKeyGFMKQERKIGXIKM-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.92
Rot. Bonds3

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

1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea (PubChem CID 55152530) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
PubChem CID55152530
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
SMILESNC(=S)C1CCCC1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c14-8-3-1-4-9(7-8)16-13(18)17-11-6-2-5-10(11)12(15)19/h1,3-4,7,10-11H,2,5-6H2,(H2,15,19)(H2,16,17,18)
InChIKeyGFMKQERKIGXIKM-UHFFFAOYSA-N
XLogP2.92
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.92
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

2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
1-(3-chlorophenyl)-3-(2,3-dimethylcyclohexyl)urea
CID 4064098
2-[(3,5-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64818045
N-(2-carbamothioylcyclopentyl)-2,6-dichlorobenzamide
CID 62956929
1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
CID 175170753
1-(3-chlorophenyl)-3-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
CID 134359666
1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-chlorophenyl)urea
CID 61124429
2-[(3-propan-2-ylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817286
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 62956599
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea (CID 55152530) is 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea is NC(=S)C1CCCC1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea?
The InChIKey is GFMKQERKIGXIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-8-3-1-4-9(7-8)16-13(18)17-11-6-2-5-10(11)12(15)19/h1,3-4,7,10-11H,2,5-6H2,(H2,15,19)(H2,16,17,18).
What are the key properties of 1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea?
1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea has a molecular weight of 297.81 g/mol, XLogP of 2.92, 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-(3-chlorophenyl)urea is sourced from PubChem (CID 55152530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).