N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide

C12H16N2O2S — CID 107675964

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
SMILESCCC(NC(=O)c1ccc(O)c(C)c1)C(N)=S
InChIInChI=1S/C12H16N2O2S/c1-3-9(11(13)17)14-12(16)8-4-5-10(15)7(2)6-8/h4-6,9,15H,3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyTYOKJHWJSMPRJA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.50
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide (PubChem CID 107675964) 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)-4-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
PubChem CID107675964
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
SMILESCCC(NC(=O)c1ccc(O)c(C)c1)C(N)=S
InChIInChI=1S/C12H16N2O2S/c1-3-9(11(13)17)14-12(16)8-4-5-10(15)7(2)6-8/h4-6,9,15H,3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyTYOKJHWJSMPRJA-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)-4-bromo-3-methylbenzamide
CID 113396718
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-methylpyridine-4-carboxamide
CID 106752988
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
CID 55126981
4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 107731519
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82829704
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
N-(4-aminopentan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107673367
N-(2-amino-2-oxoethoxy)-4-hydroxy-3-methylbenzamide
CID 103958323

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide (CID 107675964) is N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide is CCC(NC(=O)c1ccc(O)c(C)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide?
The InChIKey is TYOKJHWJSMPRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-9(11(13)17)14-12(16)8-4-5-10(15)7(2)6-8/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)-4-hydroxy-3-methylbenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-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)-4-hydroxy-3-methylbenzamide is sourced from PubChem (CID 107675964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).