N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine

C13H18BrNO3S — CID 63924079

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1ccc(Br)cc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-13-5-4-11(14)7-10(13)8-15-12-3-2-6-19(16,17)9-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyVSQHYUMNGXLSRQ-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.12
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63924079) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID63924079
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1ccc(Br)cc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-13-5-4-11(14)7-10(13)8-15-12-3-2-6-19(16,17)9-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyVSQHYUMNGXLSRQ-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
N-[(5-bromo-2-methoxyphenyl)methyl]oxan-3-amine
CID 63360472
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222614
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60882180
N-(4-bromo-2-methoxy-6-methylphenyl)-1,1-dioxothian-3-amine
CID 63924009
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine (CID 63924079) is N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine is COc1ccc(Br)cc1CNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is VSQHYUMNGXLSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-13-5-4-11(14)7-10(13)8-15-12-3-2-6-19(16,17)9-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 348.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).