N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide

C13H18N2O2S — CID 61119206

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCCC(C)(NC(=O)c1cc(C)ccc1O)C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-4-13(3,12(14)18)15-11(17)9-7-8(2)5-6-10(9)16/h5-7,16H,4H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyLXPXUNANJPORJP-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.89
Rot. Bonds4

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide (PubChem CID 61119206) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide
PubChem CID61119206
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCCC(C)(NC(=O)c1cc(C)ccc1O)C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-4-13(3,12(14)18)15-11(17)9-7-8(2)5-6-10(9)16/h5-7,16H,4H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyLXPXUNANJPORJP-UHFFFAOYSA-N
XLogP1.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.89
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

2-hydroxy-N-(1-hydroxy-2-methylbutan-2-yl)-5-methylbenzamide
CID 64556210
N-(1-chloro-3-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 106168405
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-methoxy-5-methylbenzamide
CID 62504212
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61121293
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methylthiophene-2-carboxamide
CID 61118833
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 61120213
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(3-methylphenyl)propanamide
CID 62366573
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
CID 61120770
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-5-methylbenzamide
CID 103712019
2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid
CID 79798787

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide (CID 61119206) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide is CCC(C)(NC(=O)c1cc(C)ccc1O)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide?
The InChIKey is LXPXUNANJPORJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-13(3,12(14)18)15-11(17)9-7-8(2)5-6-10(9)16/h5-7,16H,4H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide has a molecular weight of 266.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 61119206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).