N-(4-bromo-3-methoxyphenyl)thian-4-amine

C12H16BrNOS — CID 79479282

IUPACN-(4-bromo-3-methoxyphenyl)thian-4-amine
SMILESCOc1cc(NC2CCSCC2)ccc1Br
InChIInChI=1S/C12H16BrNOS/c1-15-12-8-10(2-3-11(12)13)14-9-4-6-16-7-5-9/h2-3,8-9,14H,4-7H2,1H3
InChIKeyOKNLBXLHRMSPKD-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.77
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)thian-4-amine

N-(4-bromo-3-methoxyphenyl)thian-4-amine (PubChem CID 79479282) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)thian-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)thian-4-amine
PubChem CID79479282
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-(4-bromo-3-methoxyphenyl)thian-4-amine
SMILESCOc1cc(NC2CCSCC2)ccc1Br
InChIInChI=1S/C12H16BrNOS/c1-15-12-8-10(2-3-11(12)13)14-9-4-6-16-7-5-9/h2-3,8-9,14H,4-7H2,1H3
InChIKeyOKNLBXLHRMSPKD-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
CID 97358692
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-fluoro-3-methoxyphenyl)thian-4-amine
CID 114837670
N-(3-bromo-4-methylphenyl)thian-4-amine
CID 63333541
N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 82857353
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867
N-(3-bromo-4-chlorophenyl)thian-4-amine
CID 75356399
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)thian-4-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)thian-4-amine (CID 79479282) is N-(4-bromo-3-methoxyphenyl)thian-4-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)thian-4-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)thian-4-amine is COc1cc(NC2CCSCC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)thian-4-amine?
The InChIKey is OKNLBXLHRMSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-15-12-8-10(2-3-11(12)13)14-9-4-6-16-7-5-9/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)thian-4-amine?
N-(4-bromo-3-methoxyphenyl)thian-4-amine has a molecular weight of 302.24 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)thian-4-amine is sourced from PubChem (CID 79479282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).