N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide

C15H22N2O2S — CID 62668016

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NCC(C)C(N)=S)cc1
InChIInChI=1S/C15H22N2O2S/c1-3-4-9-19-13-7-5-12(6-8-13)15(18)17-10-11(2)14(16)20/h5-8,11H,3-4,9-10H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyJSKAZYAQXQMBKE-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.52
Rot. Bonds8

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide (PubChem CID 62668016) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide
PubChem CID62668016
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NCC(C)C(N)=S)cc1
InChIInChI=1S/C15H22N2O2S/c1-3-4-9-19-13-7-5-12(6-8-13)15(18)17-10-11(2)14(16)20/h5-8,11H,3-4,9-10H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyJSKAZYAQXQMBKE-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
CID 103492843
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
N-butyl-4-propoxybenzamide
CID 17142951
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide (CID 62668016) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide is CCCCOc1ccc(C(=O)NCC(C)C(N)=S)cc1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide?
The InChIKey is JSKAZYAQXQMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-4-9-19-13-7-5-12(6-8-13)15(18)17-10-11(2)14(16)20/h5-8,11H,3-4,9-10H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide has a molecular weight of 294.42 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide is sourced from PubChem (CID 62668016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).