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

C12H16N2O3S — CID 61121088

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide
SMILESCCC(NC(=O)c1cccc(OC)c1O)C(N)=S
InChIInChI=1S/C12H16N2O3S/c1-3-8(11(13)18)14-12(16)7-5-4-6-9(17-2)10(7)15/h4-6,8,15H,3H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyBLAOCDFOXIKPFA-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.20
Rot. Bonds5

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

N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide (PubChem CID 61121088) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide
PubChem CID61121088
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide
SMILESCCC(NC(=O)c1cccc(OC)c1O)C(N)=S
InChIInChI=1S/C12H16N2O3S/c1-3-8(11(13)18)14-12(16)7-5-4-6-9(17-2)10(7)15/h4-6,8,15H,3H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyBLAOCDFOXIKPFA-UHFFFAOYSA-N
XLogP1.20
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
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-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82829704
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
N-(2-amino-1-phenylethyl)-2-hydroxy-3-methoxybenzamide
CID 63753586
N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
CID 61119501
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
N-(3,3-dimethylbutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 115622767
2-hydroxy-3-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 60653927
N-(2-ethylbutyl)-2-hydroxy-3-methoxybenzamide
CID 115613558
N-heptan-2-yl-2-hydroxy-3-methoxybenzamide
CID 60653869
2-hydroxy-3-methoxy-N-(1-phenylethyl)benzamide
CID 43176488
N-(1-amino-4-methylpentan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 63755983
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 107731519

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide (CID 61121088) is N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide is CCC(NC(=O)c1cccc(OC)c1O)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide?
The InChIKey is BLAOCDFOXIKPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-8(11(13)18)14-12(16)7-5-4-6-9(17-2)10(7)15/h4-6,8,15H,3H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide has a molecular weight of 268.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 61121088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).