N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide

C13H13F3N2OS — CID 79749223

IUPACN-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(F)c(F)c2F)CCCC1
InChIInChI=1S/C13H13F3N2OS/c14-8-4-3-7(9(15)10(8)16)11(19)18-13(12(17)20)5-1-2-6-13/h3-4H,1-2,5-6H2,(H2,17,20)(H,18,19)
InChIKeyDGFDBDYLPDUHKZ-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.43
Rot. Bonds3

About N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide

N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide (PubChem CID 79749223) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
PubChem CID79749223
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(F)c(F)c2F)CCCC1
InChIInChI=1S/C13H13F3N2OS/c14-8-4-3-7(9(15)10(8)16)11(19)18-13(12(17)20)5-1-2-6-13/h3-4H,1-2,5-6H2,(H2,17,20)(H,18,19)
InChIKeyDGFDBDYLPDUHKZ-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide
CID 102883138
N-(1-carbamothioylcyclopentyl)-2,4-dihydroxybenzamide
CID 107722057
N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
CID 82772161
N-(1-carbamothioylcyclopentyl)-3,5-difluorobenzamide
CID 61119914
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
4-bromo-N-(1-carbamothioylcyclopentyl)-2-chlorobenzamide
CID 61118936
N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670382
N-(1-carbamothioylcyclohexyl)-2-methylfuran-3-carboxamide
CID 61119738
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide (CID 79749223) is N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide is NC(=S)C1(NC(=O)c2ccc(F)c(F)c2F)CCCC1.
What is the InChIKey of N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide?
The InChIKey is DGFDBDYLPDUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-8-4-3-7(9(15)10(8)16)11(19)18-13(12(17)20)5-1-2-6-13/h3-4H,1-2,5-6H2,(H2,17,20)(H,18,19).
What are the key properties of N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide?
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide has a molecular weight of 302.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 79749223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).