2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide

C12H17BrN2OS — CID 114231437

IUPAC2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
SMILESCC(C)NCc1cc(Br)ccc1SCC(N)=O
InChIInChI=1S/C12H17BrN2OS/c1-8(2)15-6-9-5-10(13)3-4-11(9)17-7-12(14)16/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16)
InChIKeyZBMFEXVOMWSANA-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide

2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide (PubChem CID 114231437) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
PubChem CID114231437
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
SMILESCC(C)NCc1cc(Br)ccc1SCC(N)=O
InChIInChI=1S/C12H17BrN2OS/c1-8(2)15-6-9-5-10(13)3-4-11(9)17-7-12(14)16/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16)
InChIKeyZBMFEXVOMWSANA-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 43277599
ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 63807861
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
CID 43277601
(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid
CID 122552875
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 43277622
3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
CID 62624298
N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 114062087
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 43277603
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propanamide
CID 103992341
2-[2-[(2-methoxyethylamino)methyl]-4-methylphenyl]sulfanylacetamide
CID 114231448
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide
CID 114232113

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
The IUPAC name of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide (CID 114231437) is 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide is CC(C)NCc1cc(Br)ccc1SCC(N)=O.
What is the InChIKey of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
The InChIKey is ZBMFEXVOMWSANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8(2)15-6-9-5-10(13)3-4-11(9)17-7-12(14)16/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide has a molecular weight of 317.25 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 114231437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).