N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide

C13H18N2O2S — CID 61121293

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCCCC(NC(=O)c1cc(C)ccc1O)C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-3-4-10(12(14)18)15-13(17)9-7-8(2)5-6-11(9)16/h5-7,10,16H,3-4H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyOEXMHRQBEXAVLH-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.89
Rot. Bonds5

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

N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide (PubChem CID 61121293) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
PubChem CID61121293
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCCCC(NC(=O)c1cc(C)ccc1O)C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-3-4-10(12(14)18)15-13(17)9-7-8(2)5-6-11(9)16/h5-7,10,16H,3-4H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyOEXMHRQBEXAVLH-UHFFFAOYSA-N
XLogP1.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]pentanoic acid
CID 107563235
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
CID 82883979
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
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
CID 61120893
2-[(2-hydroxy-5-methylbenzoyl)amino]-4-methoxybutanoic acid
CID 55075944
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chlorofuran-3-carboxamide
CID 106684884
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]hexanedioic acid
CID 107831579
N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 83180515

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide (CID 61121293) is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide is CCCC(NC(=O)c1cc(C)ccc1O)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide?
The InChIKey is OEXMHRQBEXAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-4-10(12(14)18)15-13(17)9-7-8(2)5-6-11(9)16/h5-7,10,16H,3-4H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide has a molecular weight of 266.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 61121293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).