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

C12H18N2OS — CID 43377238

IUPAC3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
SMILESCCC(C)SCc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2OS/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7,13H2,1-2H3,(H2,14,15)
InChIKeyLUUPBMLQBAPSKG-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.40
Rot. Bonds5

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

3-amino-4-(butan-2-ylsulfanylmethyl)benzamide (PubChem CID 43377238) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
PubChem CID43377238
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
SMILESCCC(C)SCc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2OS/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7,13H2,1-2H3,(H2,14,15)
InChIKeyLUUPBMLQBAPSKG-UHFFFAOYSA-N
XLogP2.40
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545
3-amino-4-ethylbenzamide
CID 19977641
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
3-amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 43376992
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
CID 66230954
3-amino-4-[[ethyl(2-ethylbutyl)amino]methyl]benzamide
CID 43587416
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-propylsulfanylbenzamide
CID 43448627

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide?
The IUPAC name of 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide (CID 43377238) is 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide is CCC(C)SCc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide?
The InChIKey is LUUPBMLQBAPSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7,13H2,1-2H3,(H2,14,15).
What are the key properties of 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide?
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide has a molecular weight of 238.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(butan-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 43377238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).