3-amino-4-pentylsulfanylbenzamide

C12H18N2OS — CID 107747782

IUPAC3-amino-4-pentylsulfanylbenzamide
SMILESCCCCCSc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2OS/c1-2-3-4-7-16-11-6-5-9(12(14)15)8-10(11)13/h5-6,8H,2-4,7,13H2,1H3,(H2,14,15)
InChIKeyWHLIQQHCRGNMKN-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.65
Rot. Bonds6

About 3-amino-4-pentylsulfanylbenzamide

3-amino-4-pentylsulfanylbenzamide (PubChem CID 107747782) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-amino-4-pentylsulfanylbenzamide.

Molecular Properties

Compound Name3-amino-4-pentylsulfanylbenzamide
PubChem CID107747782
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-amino-4-pentylsulfanylbenzamide
SMILESCCCCCSc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2OS/c1-2-3-4-7-16-11-6-5-9(12(14)15)8-10(11)13/h5-6,8H,2-4,7,13H2,1H3,(H2,14,15)
InChIKeyWHLIQQHCRGNMKN-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-propylsulfanylbenzamide
CID 43448627
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
3-amino-4-(2-methoxyethylsulfanyl)benzamide
CID 43448635
5-chloro-2-nonylsulfanylaniline
CID 43129563
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66126171
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
3-amino-4-hexoxybenzamide
CID 43448578
1-(3-chloro-4-pentylsulfanylphenyl)ethanone
CID 107750428

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-pentylsulfanylbenzamide?
The IUPAC name of 3-amino-4-pentylsulfanylbenzamide (CID 107747782) is 3-amino-4-pentylsulfanylbenzamide.
What is the SMILES notation for 3-amino-4-pentylsulfanylbenzamide?
The canonical SMILES for 3-amino-4-pentylsulfanylbenzamide is CCCCCSc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-pentylsulfanylbenzamide?
The InChIKey is WHLIQQHCRGNMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-4-7-16-11-6-5-9(12(14)15)8-10(11)13/h5-6,8H,2-4,7,13H2,1H3,(H2,14,15).
What are the key properties of 3-amino-4-pentylsulfanylbenzamide?
3-amino-4-pentylsulfanylbenzamide has a molecular weight of 238.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-pentylsulfanylbenzamide is sourced from PubChem (CID 107747782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).