N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine

C13H18BrNO3S — CID 63924009

IUPACN-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine
SMILESCOc1cc(Br)cc(C)c1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-9-6-10(14)7-12(18-2)13(9)15-11-4-3-5-19(16,17)8-11/h6-7,11,15H,3-5,8H2,1-2H3
InChIKeyPUKPZABRISSHMK-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.76
Rot. Bonds3

About N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine

N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine (PubChem CID 63924009) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine
PubChem CID63924009
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine
SMILESCOc1cc(Br)cc(C)c1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-9-6-10(14)7-12(18-2)13(9)15-11-4-3-5-19(16,17)8-11/h6-7,11,15H,3-5,8H2,1-2H3
InChIKeyPUKPZABRISSHMK-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914
N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine
CID 63449591
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
4-bromo-N-cyclohexyl-2-methoxy-6-nitroaniline
CID 118338125

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine (CID 63924009) is N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine is COc1cc(Br)cc(C)c1NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine?
The InChIKey is PUKPZABRISSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9-6-10(14)7-12(18-2)13(9)15-11-4-3-5-19(16,17)8-11/h6-7,11,15H,3-5,8H2,1-2H3.
What are the key properties of N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine?
N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine has a molecular weight of 348.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).