2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide

C13H18N4O2S — CID 170602800

IUPAC2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide
SMILESC/N=C(\C(N)=O)c1cc(OC/C(S)=C(\C)N)ccc1N
InChIInChI=1S/C13H18N4O2S/c1-7(14)11(20)6-19-8-3-4-10(15)9(5-8)12(17-2)13(16)18/h3-5,20H,6,14-15H2,1-2H3,(H2,16,18)/b11-7-,17-12-
InChIKeyUHCDNGNDJSUGOC-HZYODZECSA-N
MW294.38 g/mol
LogP0.67
Rot. Bonds5

About 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide

2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide (PubChem CID 170602800) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide
PubChem CID170602800
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide
SMILESC/N=C(\C(N)=O)c1cc(OC/C(S)=C(\C)N)ccc1N
InChIInChI=1S/C13H18N4O2S/c1-7(14)11(20)6-19-8-3-4-10(15)9(5-8)12(17-2)13(16)18/h3-5,20H,6,14-15H2,1-2H3,(H2,16,18)/b11-7-,17-12-
InChIKeyUHCDNGNDJSUGOC-HZYODZECSA-N
XLogP0.67
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide?
The IUPAC name of 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide (CID 170602800) is 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide?
The canonical SMILES for 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide is C/N=C(\C(N)=O)c1cc(OC/C(S)=C(\C)N)ccc1N.
What is the InChIKey of 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide?
The InChIKey is UHCDNGNDJSUGOC-HZYODZECSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7(14)11(20)6-19-8-3-4-10(15)9(5-8)12(17-2)13(16)18/h3-5,20H,6,14-15H2,1-2H3,(H2,16,18)/b11-7-,17-12-.
What are the key properties of 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide?
2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide has a molecular weight of 294.38 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(Z)-3-amino-2-sulfanylbut-2-enoxy]phenyl]-2-methyliminoacetamide is sourced from PubChem (CID 170602800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).