N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide

C13H14ClFN2OS — CID 107987795

IUPACN-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide
SMILESNC(=S)C1CCCC1NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN2OS/c14-9-5-4-7(6-10(9)15)13(18)17-11-3-1-2-8(11)12(16)19/h4-6,8,11H,1-3H2,(H2,16,19)(H,17,18)
InChIKeyNJOUQKOCEABFDF-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.66
Rot. Bonds3

About N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide

N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide (PubChem CID 107987795) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide
PubChem CID107987795
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC NameN-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide
SMILESNC(=S)C1CCCC1NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN2OS/c14-9-5-4-7(6-10(9)15)13(18)17-11-3-1-2-8(11)12(16)19/h4-6,8,11H,1-3H2,(H2,16,19)(H,17,18)
InChIKeyNJOUQKOCEABFDF-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioylcyclopentyl)-3-fluorobenzamide
CID 62956397
N-[(1R,2R)-2-aminocyclohexyl]-4-chloro-3-fluorobenzamide
CID 114024825
N-(2-carbamothioylcyclopentyl)-2-chloro-6-fluorobenzamide
CID 55151966
N-[(1R,2R)-2-carbamoylcyclohexyl]-3-chloro-4-fluorobenzamide
CID 124601145
N-(2-carbamoylcyclohexyl)-3-chloro-4-fluorobenzamide
CID 122147253
4-chloro-N-(2-cyanocyclopentyl)-3-fluorobenzamide
CID 103876619
N-(2-carbamothioylcyclopentyl)-2,6-dichlorobenzamide
CID 62956929
4-bromo-N-[(1R,2R)-2-carbamoylcyclopentyl]-3-fluorobenzamide
CID 96519279
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733
2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide
CID 114559262
3-fluoro-N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]-4-methoxybenzamide
CID 76978535

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide (CID 107987795) is N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide is NC(=S)C1CCCC1NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide?
The InChIKey is NJOUQKOCEABFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c14-9-5-4-7(6-10(9)15)13(18)17-11-3-1-2-8(11)12(16)19/h4-6,8,11H,1-3H2,(H2,16,19)(H,17,18).
What are the key properties of N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide?
N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide has a molecular weight of 300.79 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 107987795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).