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

C13H18N2O2S — CID 62652346

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide
SMILESCCC(CC(N)=S)NC(=O)c1ccc(C)cc1O
InChIInChI=1S/C13H18N2O2S/c1-3-9(7-12(14)18)15-13(17)10-5-4-8(2)6-11(10)16/h4-6,9,16H,3,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXIEDMCHNQKRYIV-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.89
Rot. Bonds5

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

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide (PubChem CID 62652346) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide
PubChem CID62652346
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide
SMILESCCC(CC(N)=S)NC(=O)c1ccc(C)cc1O
InChIInChI=1S/C13H18N2O2S/c1-3-9(7-12(14)18)15-13(17)10-5-4-8(2)6-11(10)16/h4-6,9,16H,3,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXIEDMCHNQKRYIV-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

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2-[(2-hydroxy-4-methylbenzoyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide (CID 62652346) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide is CCC(CC(N)=S)NC(=O)c1ccc(C)cc1O.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide?
The InChIKey is XIEDMCHNQKRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-9(7-12(14)18)15-13(17)10-5-4-8(2)6-11(10)16/h4-6,9,16H,3,7H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-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-3-yl)-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 62652346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).