N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide

C12H16N2O2S — CID 82829704

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
SMILESCCC(NC(=O)c1cccc(O)c1C)C(N)=S
InChIInChI=1S/C12H16N2O2S/c1-3-9(11(13)17)14-12(16)8-5-4-6-10(15)7(8)2/h4-6,9,15H,3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyMDKKQHVLPVOSHB-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.50
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide (PubChem CID 82829704) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
PubChem CID82829704
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
SMILESCCC(NC(=O)c1cccc(O)c1C)C(N)=S
InChIInChI=1S/C12H16N2O2S/c1-3-9(11(13)17)14-12(16)8-5-4-6-10(15)7(8)2/h4-6,9,15H,3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyMDKKQHVLPVOSHB-UHFFFAOYSA-N
XLogP1.50
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 61121088
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-hydroxy-2-methylbenzamide
CID 82809158
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 107731519
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107675964
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822
3-hydroxy-2-methyl-N-(3-methylbutan-2-yl)benzamide
CID 82786626
3-hydroxy-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 82839881

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide (CID 82829704) is N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide is CCC(NC(=O)c1cccc(O)c1C)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide?
The InChIKey is MDKKQHVLPVOSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-9(11(13)17)14-12(16)8-5-4-6-10(15)7(8)2/h4-6,9,15H,3H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide has a molecular weight of 252.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 82829704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).