N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide

C14H15F3N2OS — CID 65098586

IUPACN-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide
SMILESNC(=S)CN(C(=O)c1c(F)cc(F)cc1F)C1CCCC1
InChIInChI=1S/C14H15F3N2OS/c15-8-5-10(16)13(11(17)6-8)14(20)19(7-12(18)21)9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H2,18,21)
InChIKeyMCJPEJMYJBVCMX-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.77
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide

N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide (PubChem CID 65098586) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide
PubChem CID65098586
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide
SMILESNC(=S)CN(C(=O)c1c(F)cc(F)cc1F)C1CCCC1
InChIInChI=1S/C14H15F3N2OS/c15-8-5-10(16)13(11(17)6-8)14(20)19(7-12(18)21)9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H2,18,21)
InChIKeyMCJPEJMYJBVCMX-UHFFFAOYSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-fluorobenzamide
CID 5203773
N-(2-aminoethyl)-2-fluorobenzamide
CID 14977545
N-(2-Aminoethyl)-3-fluorobenzamide
CID 14977543
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluorobenzamide
CID 53322753
N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 756595
18F-Fbza
CID 16119184
N-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-3,4-difluorobenzamide
CID 91922776
N-cyclohexyl-2,6-difluorobenzamide
CID 730500
N-cyclopentyl-4-fluorobenzamide
CID 732193
N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
CID 19061742
N-(2-aminoethyl)-4-fluorobenzamide hydrochloride
CID 23033068
1-(2,4-Difluorobenzoyl)piperazine hydrochloride
CID 47003407

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide (CID 65098586) is N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide is NC(=S)CN(C(=O)c1c(F)cc(F)cc1F)C1CCCC1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide?
The InChIKey is MCJPEJMYJBVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c15-8-5-10(16)13(11(17)6-8)14(20)19(7-12(18)21)9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H2,18,21).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide?
N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide has a molecular weight of 316.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide is sourced from PubChem (CID 65098586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).