N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine

C10H14BrNOS — CID 166983057

IUPACN-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine
SMILESCNSc1cc(Br)cc(OC(C)C)c1
InChIInChI=1S/C10H14BrNOS/c1-7(2)13-9-4-8(11)5-10(6-9)14-12-3/h4-7,12H,1-3H3
InChIKeyPXBMTTXQIHCTNN-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.46
Rot. Bonds4

About N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine

N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine (PubChem CID 166983057) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine.

Molecular Properties

Compound NameN-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine
PubChem CID166983057
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC NameN-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine
SMILESCNSc1cc(Br)cc(OC(C)C)c1
InChIInChI=1S/C10H14BrNOS/c1-7(2)13-9-4-8(11)5-10(6-9)14-12-3/h4-7,12H,1-3H3
InChIKeyPXBMTTXQIHCTNN-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
1-bromo-3-ethenyl-5-propan-2-yloxybenzene
CID 156599987
1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
CID 121227926
N-(3-bromo-5-propan-2-yloxyphenyl)-2-(methylamino)acetamide
CID 119819617
1-bromo-4-(4-propan-2-yloxyphenyl)sulfanylbenzene
CID 137385958
3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium
CID 165373918
3-bromo-5-propan-2-yloxypyridine;5-propan-2-yloxypyridin-3-amine
CID 158462322
5-(3-bromo-5-propan-2-yloxyphenyl)-1,3-oxazole
CID 71239799
2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
CID 119223842
methyl (2R)-2-(3-bromo-5-hydroxyphenoxy)propanoate
CID 154610153
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
CID 158388681
(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119344109

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine?
The IUPAC name of N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine (CID 166983057) is N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine.
What is the SMILES notation for N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine?
The canonical SMILES for N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine is CNSc1cc(Br)cc(OC(C)C)c1.
What is the InChIKey of N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine?
The InChIKey is PXBMTTXQIHCTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-7(2)13-9-4-8(11)5-10(6-9)14-12-3/h4-7,12H,1-3H3.
What are the key properties of N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine?
N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine has a molecular weight of 276.20 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine is sourced from PubChem (CID 166983057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).