N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide

C11H14N2O3S — CID 107722045

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C11H14N2O3S/c1-13(5-4-10(12)17)11(16)8-3-2-7(14)6-9(8)15/h2-3,6,14-15H,4-5H2,1H3,(H2,12,17)
InChIKeyYTKNTSFHPABFQI-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.85
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide (PubChem CID 107722045) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
PubChem CID107722045
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C11H14N2O3S/c1-13(5-4-10(12)17)11(16)8-3-2-7(14)6-9(8)15/h2-3,6,14-15H,4-5H2,1H3,(H2,12,17)
InChIKeyYTKNTSFHPABFQI-UHFFFAOYSA-N
XLogP0.85
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.85
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

3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107722079
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817
methyl 2-[(2,4-dihydroxybenzoyl)-methylamino]acetate
CID 43422761
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668
2,4-dihydroxy-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265416
methyl 3-[(2,4-dihydroxybenzoyl)-methylamino]-2-methylpropanoate
CID 55008203
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
CID 107982240
N-(cyclopentylmethyl)-2,4-dihydroxy-N-methylbenzamide
CID 113347161
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide
CID 63186023

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide (CID 107722045) is N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide is CN(CCC(N)=S)C(=O)c1ccc(O)cc1O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide?
The InChIKey is YTKNTSFHPABFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-13(5-4-10(12)17)11(16)8-3-2-7(14)6-9(8)15/h2-3,6,14-15H,4-5H2,1H3,(H2,12,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 254.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 107722045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).