N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide

C12H16N2O3S — CID 107728397

IUPACN-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
SMILESNC(=S)CCCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O3S/c13-11(18)3-1-2-6-14-12(17)8-4-5-9(15)10(16)7-8/h4-5,7,15-16H,1-3,6H2,(H2,13,18)(H,14,17)
InChIKeyHIOVWIXEDQVGCX-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.28
Rot. Bonds6

About N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide

N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide (PubChem CID 107728397) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
PubChem CID107728397
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
SMILESNC(=S)CCCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O3S/c13-11(18)3-1-2-6-14-12(17)8-4-5-9(15)10(16)7-8/h4-5,7,15-16H,1-3,6H2,(H2,13,18)(H,14,17)
InChIKeyHIOVWIXEDQVGCX-UHFFFAOYSA-N
XLogP1.28
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
CID 114025855
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-4-hydroxybenzamide
CID 62666300
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
N-(4-amino-4-sulfanylidenebutyl)benzamide
CID 62666024
N-(4-amino-4-sulfanylidenebutyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 55102214
N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
CID 114024478
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
CID 60863237
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide (CID 107728397) is N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide is NC(=S)CCCCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide?
The InChIKey is HIOVWIXEDQVGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-11(18)3-1-2-6-14-12(17)8-4-5-9(15)10(16)7-8/h4-5,7,15-16H,1-3,6H2,(H2,13,18)(H,14,17).
What are the key properties of N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide?
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide has a molecular weight of 268.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107728397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).