2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide

C12H17N3O3S — CID 87419701

IUPAC2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)c1ccc(S(=C)(=O)N(C)CCO)cc1
InChIInChI=1S/C12H17N3O3S/c1-15(7-8-16)19(2,18)10-5-3-9(4-6-10)11(13)12(14)17/h3-6,13,16H,2,7-8H2,1H3,(H2,14,17)/b13-11-
InChIKeyGJNZIDHMDASJMG-QBFSEMIESA-N
MW283.35 g/mol
LogP-0.55
Rot. Bonds6

About 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide

2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide (PubChem CID 87419701) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide.

Molecular Properties

Compound Name2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide
PubChem CID87419701
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)c1ccc(S(=C)(=O)N(C)CCO)cc1
InChIInChI=1S/C12H17N3O3S/c1-15(7-8-16)19(2,18)10-5-3-9(4-6-10)11(13)12(14)17/h3-6,13,16H,2,7-8H2,1H3,(H2,14,17)/b13-11-
InChIKeyGJNZIDHMDASJMG-QBFSEMIESA-N
XLogP-0.55
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide?
The IUPAC name of 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide (CID 87419701) is 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide.
What is the SMILES notation for 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide?
The canonical SMILES for 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide is [H]/N=C(\C(N)=O)c1ccc(S(=C)(=O)N(C)CCO)cc1.
What is the InChIKey of 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide?
The InChIKey is GJNZIDHMDASJMG-QBFSEMIESA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-15(7-8-16)19(2,18)10-5-3-9(4-6-10)11(13)12(14)17/h3-6,13,16H,2,7-8H2,1H3,(H2,14,17)/b13-11-.
What are the key properties of 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide?
2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide has a molecular weight of 283.35 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-hydroxyethyl(methyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-iminoacetamide is sourced from PubChem (CID 87419701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).