N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine

C12H16BrNO2S — CID 81292372

IUPACN-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
SMILESCCc1cc(Br)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO2S/c1-2-9-7-10(13)3-4-12(9)14-11-5-6-17(15,16)8-11/h3-4,7,11,14H,2,5-6,8H2,1H3
InChIKeyVZBKHSPZQNWMBZ-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.61
Rot. Bonds3

About N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine

N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 81292372) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
PubChem CID81292372
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
SMILESCCc1cc(Br)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO2S/c1-2-9-7-10(13)3-4-12(9)14-11-5-6-17(15,16)8-11/h3-4,7,11,14H,2,5-6,8H2,1H3
InChIKeyVZBKHSPZQNWMBZ-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-cyclopentyl-2-ethylaniline
CID 81292169
N-(4-bromo-2-ethylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 81292475
4-(4-bromo-2-ethylanilino)piperidine-1-carboxamide
CID 81292473
N-(4-bromo-2-ethylphenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 81291729
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine
CID 79534163
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine (CID 81292372) is N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine is CCc1cc(Br)ccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is VZBKHSPZQNWMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-2-9-7-10(13)3-4-12(9)14-11-5-6-17(15,16)8-11/h3-4,7,11,14H,2,5-6,8H2,1H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine?
N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 318.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81292372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).