N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide

C12H16N2O2S — CID 80741547

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)Cc1ccccc1O
InChIInChI=1S/C12H16N2O2S/c1-14(7-6-11(13)17)12(16)8-9-4-2-3-5-10(9)15/h2-5,15H,6-8H2,1H3,(H2,13,17)
InChIKeyVTGHEPSMVLBGRI-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.07
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide (PubChem CID 80741547) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide
PubChem CID80741547
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)Cc1ccccc1O
InChIInChI=1S/C12H16N2O2S/c1-14(7-6-11(13)17)12(16)8-9-4-2-3-5-10(9)15/h2-5,15H,6-8H2,1H3,(H2,13,17)
InChIKeyVTGHEPSMVLBGRI-UHFFFAOYSA-N
XLogP1.07
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80740980
N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide
CID 61412837
N-(3-hydroxybutyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 115693680
2-(2-hydroxyphenyl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 80740739
3-[methyl-(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 60989846
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 43290807
2-(2-aminophenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 61115894
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 43291238
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2-(2-methylphenyl)acetamide
CID 54996507
N-(3-carbamothioylphenyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80722470
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
CID 82104134

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide (CID 80741547) is N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide is CN(CCC(N)=S)C(=O)Cc1ccccc1O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide?
The InChIKey is VTGHEPSMVLBGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14(7-6-11(13)17)12(16)8-9-4-2-3-5-10(9)15/h2-5,15H,6-8H2,1H3,(H2,13,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide has a molecular weight of 252.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide is sourced from PubChem (CID 80741547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).