3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide

C12H18N2O2S — CID 107770545

IUPAC3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
SMILESCC(O)C(C)SCc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2O2S/c1-7(15)8(2)17-6-10-4-3-9(12(14)16)5-11(10)13/h3-5,7-8,15H,6,13H2,1-2H3,(H2,14,16)
InChIKeyYPEUGOPZVFDRHM-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.37
Rot. Bonds5

About 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide

3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide (PubChem CID 107770545) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
PubChem CID107770545
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
SMILESCC(O)C(C)SCc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2O2S/c1-7(15)8(2)17-6-10-4-3-9(12(14)16)5-11(10)13/h3-5,7-8,15H,6,13H2,1-2H3,(H2,14,16)
InChIKeyYPEUGOPZVFDRHM-UHFFFAOYSA-N
XLogP1.37
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-amino-4-ethylbenzamide
CID 19977641
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
3-amino-4-(methylsulfinylmethyl)benzamide
CID 61289265
3-amino-4-[(2-chlorophenyl)methylsulfanylmethyl]benzamide
CID 103288323
3-amino-4-[[methyl(pentyl)amino]methyl]benzamide
CID 43376020
3-amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 43376992
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
CID 154087827
3-amino-4-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 43376404
3-amino-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
CID 43376807
3-amino-4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 43376086

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide?
The IUPAC name of 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide (CID 107770545) is 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide is CC(O)C(C)SCc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide?
The InChIKey is YPEUGOPZVFDRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-7(15)8(2)17-6-10-4-3-9(12(14)16)5-11(10)13/h3-5,7-8,15H,6,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide?
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide has a molecular weight of 254.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 107770545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).