N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine

C11H14BrNO2S — CID 104939316

IUPACN-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(Br)cc(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H14BrNO2S/c1-8-4-9(12)6-11(5-8)13-10-2-3-16(14,15)7-10/h4-6,10,13H,2-3,7H2,1H3
InChIKeyRTNBPGNJXQVKBZ-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.36
Rot. Bonds2

About N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine

N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 104939316) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
PubChem CID104939316
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC NameN-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(Br)cc(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H14BrNO2S/c1-8-4-9(12)6-11(5-8)13-10-2-3-16(14,15)7-10/h4-6,10,13H,2-3,7H2,1H3
InChIKeyRTNBPGNJXQVKBZ-UHFFFAOYSA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
CID 115656925
3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine
CID 112647228
N-(3-bromo-5-methylphenyl)-1-methylpyrrolidin-3-amine
CID 107582028
N-(3,5-dimethylphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237272
N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110426523
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
CID 80721928
N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
CID 81292372
5-N-(1,1-dioxothiolan-3-yl)-3-N-methylpyridine-3,5-diamine
CID 104532676
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260872
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine (CID 104939316) is N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine is Cc1cc(Br)cc(NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is RTNBPGNJXQVKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-8-4-9(12)6-11(5-8)13-10-2-3-16(14,15)7-10/h4-6,10,13H,2-3,7H2,1H3.
What are the key properties of N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 304.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 104939316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).