N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide

C12H16N2O3S — CID 107688701

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide
SMILESCCC(CC(N)=S)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H16N2O3S/c1-2-7(6-10(13)18)14-12(17)11-8(15)4-3-5-9(11)16/h3-5,7,15-16H,2,6H2,1H3,(H2,13,18)(H,14,17)
InChIKeyMBVRIQNOYWXGGM-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.28
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide (PubChem CID 107688701) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide
PubChem CID107688701
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide
SMILESCCC(CC(N)=S)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H16N2O3S/c1-2-7(6-10(13)18)14-12(17)11-8(15)4-3-5-9(11)16/h3-5,7,15-16H,2,6H2,1H3,(H2,13,18)(H,14,17)
InChIKeyMBVRIQNOYWXGGM-UHFFFAOYSA-N
XLogP1.28
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide
CID 62652346
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
CID 107982269
2-fluoro-6-hydroxy-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 104918352
1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
CID 62651279
N-(1-amino-1-sulfanylidenepentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65239054
N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107987793
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,4-dimethoxybenzamide
CID 62652163
2,6-dihydroxy-N-pentan-2-ylbenzamide
CID 103890167
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 102883156
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
CID 107688677
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-(3,4-dimethylphenyl)acetamide
CID 62652001

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide (CID 107688701) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide is CCC(CC(N)=S)NC(=O)c1c(O)cccc1O.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide?
The InChIKey is MBVRIQNOYWXGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-7(6-10(13)18)14-12(17)11-8(15)4-3-5-9(11)16/h3-5,7,15-16H,2,6H2,1H3,(H2,13,18)(H,14,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide has a molecular weight of 268.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide is sourced from PubChem (CID 107688701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).