4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide

C12H18N2OS — CID 66226072

IUPAC4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
SMILESCC(CN)CSCc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H18N2OS/c1-9(6-13)7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8,13H2,1H3,(H2,14,15)
InChIKeyYHBQORXZKVZBQR-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.61
Rot. Bonds6

About 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide

4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide (PubChem CID 66226072) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
PubChem CID66226072
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
SMILESCC(CN)CSCc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H18N2OS/c1-9(6-13)7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8,13H2,1H3,(H2,14,15)
InChIKeyYHBQORXZKVZBQR-UHFFFAOYSA-N
XLogP1.61
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminobutylsulfanylmethyl)benzamide
CID 66233693
4-(3-aminopropylsulfanylmethyl)benzamide
CID 66219578
4-[(3-amino-2-methylpropyl)sulfonylmethyl]benzamide
CID 81196401
propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
CID 82179930
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
[4-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]phenyl]methanol
CID 110007047
N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125837
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide?
The IUPAC name of 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide (CID 66226072) is 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide is CC(CN)CSCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide?
The InChIKey is YHBQORXZKVZBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(6-13)7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8,13H2,1H3,(H2,14,15).
What are the key properties of 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide?
4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide has a molecular weight of 238.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 66226072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).