(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine

C15H22N2O4S — CID 129370039

IUPAC(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCCCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c1-2-3-9-16(15-8-10-22(20,21)12-15)11-13-4-6-14(7-5-13)17(18)19/h4-7,15H,2-3,8-12H2,1H3/t15-/m0/s1
InChIKeyUMTLSLDDOVTEFM-HNNXBMFYSA-N
MW326.42 g/mol
LogP2.38
Rot. Bonds7

About (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine

(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 129370039) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID129370039
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCCCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c1-2-3-9-16(15-8-10-22(20,21)12-15)11-13-4-6-14(7-5-13)17(18)19/h4-7,15H,2-3,8-12H2,1H3/t15-/m0/s1
InChIKeyUMTLSLDDOVTEFM-HNNXBMFYSA-N
XLogP2.38
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
CID 95173598
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 129370039) is (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine is CCCCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is UMTLSLDDOVTEFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-2-3-9-16(15-8-10-22(20,21)12-15)11-13-4-6-14(7-5-13)17(18)19/h4-7,15H,2-3,8-12H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 326.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 129370039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).