N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide

C14H17FN2O2S — CID 102883138

IUPACN-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(C(N)=S)CCCC2)c(F)c1
InChIInChI=1S/C14H17FN2O2S/c1-19-9-4-5-10(11(15)8-9)12(18)17-14(13(16)20)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyBUZSRZTYYZWTCH-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.16
Rot. Bonds4

About N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide

N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide (PubChem CID 102883138) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide
PubChem CID102883138
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC NameN-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(C(N)=S)CCCC2)c(F)c1
InChIInChI=1S/C14H17FN2O2S/c1-19-9-4-5-10(11(15)8-9)12(18)17-14(13(16)20)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyBUZSRZTYYZWTCH-UHFFFAOYSA-N
XLogP2.16
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-methoxybenzamide
CID 103806873
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
CID 79749223
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
CID 82772161
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
N-(1-carbamothioylcyclopentyl)-2,4-dihydroxybenzamide
CID 107722057
N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide (CID 102883138) is N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NC2(C(N)=S)CCCC2)c(F)c1.
What is the InChIKey of N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide?
The InChIKey is BUZSRZTYYZWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-19-9-4-5-10(11(15)8-9)12(18)17-14(13(16)20)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide?
N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide has a molecular weight of 296.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 102883138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).