4-(3-aminobutylsulfanylmethyl)benzamide

C12H18N2OS — CID 66233693

IUPAC4-(3-aminobutylsulfanylmethyl)benzamide
SMILESCC(N)CCSCc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H18N2OS/c1-9(13)6-7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8,13H2,1H3,(H2,14,15)
InChIKeyMDVXLLWTIGHDFC-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.76
Rot. Bonds6

About 4-(3-aminobutylsulfanylmethyl)benzamide

4-(3-aminobutylsulfanylmethyl)benzamide (PubChem CID 66233693) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(3-aminobutylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name4-(3-aminobutylsulfanylmethyl)benzamide
PubChem CID66233693
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-(3-aminobutylsulfanylmethyl)benzamide
SMILESCC(N)CCSCc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H18N2OS/c1-9(13)6-7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8,13H2,1H3,(H2,14,15)
InChIKeyMDVXLLWTIGHDFC-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
CID 66226072
4-(3-aminopropylsulfanylmethyl)benzamide
CID 66219578
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
CID 115660454
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
propan-2-yl 4-(2-aminoethylsulfanylmethyl)benzoate
CID 82179930
4-[(3-bromo-4-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66232791
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
CID 112630317
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzamide
CID 103700904

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutylsulfanylmethyl)benzamide?
The IUPAC name of 4-(3-aminobutylsulfanylmethyl)benzamide (CID 66233693) is 4-(3-aminobutylsulfanylmethyl)benzamide.
What is the SMILES notation for 4-(3-aminobutylsulfanylmethyl)benzamide?
The canonical SMILES for 4-(3-aminobutylsulfanylmethyl)benzamide is CC(N)CCSCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(3-aminobutylsulfanylmethyl)benzamide?
The InChIKey is MDVXLLWTIGHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(13)6-7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8,13H2,1H3,(H2,14,15).
What are the key properties of 4-(3-aminobutylsulfanylmethyl)benzamide?
4-(3-aminobutylsulfanylmethyl)benzamide has a molecular weight of 238.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutylsulfanylmethyl)benzamide is sourced from PubChem (CID 66233693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).