2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide

C13H19BrN2OS — CID 114232113

IUPAC2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-9(2)16-7-10-4-5-12(11(14)6-10)18-8-13(17)15-3/h4-6,9,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJJDDWHFRGWBSMZ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.79
Rot. Bonds6

About 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide

2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide (PubChem CID 114232113) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide
PubChem CID114232113
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-9(2)16-7-10-4-5-12(11(14)6-10)18-8-13(17)15-3/h4-6,9,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJJDDWHFRGWBSMZ-UHFFFAOYSA-N
XLogP2.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63045872
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 114231437
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 82840597
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
N-methyl-2-[4-[(propan-2-ylamino)methyl]-2-(trifluoromethyl)phenoxy]acetamide
CID 63320110
1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 84713900
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
CID 106916716
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038309

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide (CID 114232113) is 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide is CNC(=O)CSc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide?
The InChIKey is JJDDWHFRGWBSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9(2)16-7-10-4-5-12(11(14)6-10)18-8-13(17)15-3/h4-6,9,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide?
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide has a molecular weight of 331.28 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 114232113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).