N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine

C15H18F3N3O6S — CID 3843407

IUPACN-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
SMILESCCCCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3N3O6S/c1-2-3-5-19(11-4-6-28(26,27)9-11)14-12(20(22)23)7-10(15(16,17)18)8-13(14)21(24)25/h7-8,11H,2-6,9H2,1H3
InChIKeyLEHWSSBQEVOKGX-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.32
Rot. Bonds7

About N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine

N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine (PubChem CID 3843407) has the molecular formula C15H18F3N3O6S and a molecular weight of 425.39 g/mol. Its IUPAC name is N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
PubChem CID3843407
Molecular FormulaC15H18F3N3O6S
Molecular Weight425.39 g/mol
Exact Mass425.09
IUPAC NameN-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
SMILESCCCCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3N3O6S/c1-2-3-5-19(11-4-6-28(26,27)9-11)14-12(20(22)23)7-10(15(16,17)18)8-13(14)21(24)25/h7-8,11H,2-6,9H2,1H3
InChIKeyLEHWSSBQEVOKGX-UHFFFAOYSA-N
XLogP3.32
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 78767226
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine (CID 3843407) is N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine is CCCCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
The InChIKey is LEHWSSBQEVOKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O6S/c1-2-3-5-19(11-4-6-28(26,27)9-11)14-12(20(22)23)7-10(15(16,17)18)8-13(14)21(24)25/h7-8,11H,2-6,9H2,1H3.
What are the key properties of N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine has a molecular weight of 425.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 3843407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).