N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide

C13H13F3N2OS — CID 65099020

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide
SMILESNC(=S)CCN(C(=O)c1c(F)cc(F)cc1F)C1CC1
InChIInChI=1S/C13H13F3N2OS/c14-7-5-9(15)12(10(16)6-7)13(19)18(8-1-2-8)4-3-11(17)20/h5-6,8H,1-4H2,(H2,17,20)
InChIKeyFKORKICBXSCRFD-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.38
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide (PubChem CID 65099020) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide
PubChem CID65099020
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide
SMILESNC(=S)CCN(C(=O)c1c(F)cc(F)cc1F)C1CC1
InChIInChI=1S/C13H13F3N2OS/c14-7-5-9(15)12(10(16)6-7)13(19)18(8-1-2-8)4-3-11(17)20/h5-6,8H,1-4H2,(H2,17,20)
InChIKeyFKORKICBXSCRFD-UHFFFAOYSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.38
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-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,4,6-trifluorobenzamide
CID 65098586
N-(2-aminoethyl)-N-cyclobutyl-2,4,6-trifluorobenzamide
CID 102874150
N-(3-aminopropyl)-N-cyclobutyl-2,4,6-trifluorobenzamide
CID 102873897
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-5-fluoropyridine-3-carboxamide
CID 104785864
N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
CID 82771439
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
CID 54996849
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide
CID 64949112
N-(3-amino-3-sulfanylidenepropyl)-2,5-dichloro-N-cyclopropylthiophene-3-carboxamide
CID 107961735
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-4-chloro-N-cyclopropylbenzamide
CID 107987768
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 54996660
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-methylthiophene-2-carboxamide
CID 54996464
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
CID 81472167

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide (CID 65099020) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide is NC(=S)CCN(C(=O)c1c(F)cc(F)cc1F)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide?
The InChIKey is FKORKICBXSCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-7-5-9(15)12(10(16)6-7)13(19)18(8-1-2-8)4-3-11(17)20/h5-6,8H,1-4H2,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide has a molecular weight of 302.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide is sourced from PubChem (CID 65099020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).