[2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium

C6H14N3OS+ — CID 5052946

IUPAC[2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium
SMILESCC(=O)N(C)CCSC(N)=[NH2+]
InChIInChI=1S/C6H13N3OS/c1-5(10)9(2)3-4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)/p+1
InChIKeyPZNWVBGIHYSKQI-UHFFFAOYSA-O
MW176.27 g/mol
LogP-1.73
Rot. Bonds3

About [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium

[2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium (PubChem CID 5052946) has the molecular formula C6H14N3OS+ and a molecular weight of 176.27 g/mol. Its IUPAC name is [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium.

Molecular Properties

Compound Name[2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium
PubChem CID5052946
Molecular FormulaC6H14N3OS+
Molecular Weight176.27 g/mol
Exact Mass176.09
IUPAC Name[2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium
SMILESCC(=O)N(C)CCSC(N)=[NH2+]
InChIInChI=1S/C6H13N3OS/c1-5(10)9(2)3-4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)/p+1
InChIKeyPZNWVBGIHYSKQI-UHFFFAOYSA-O
XLogP-1.73
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.27
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium?
The IUPAC name of [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium (CID 5052946) is [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium.
What is the SMILES notation for [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium?
The canonical SMILES for [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium is CC(=O)N(C)CCSC(N)=[NH2+].
What is the InChIKey of [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium?
The InChIKey is PZNWVBGIHYSKQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13N3OS/c1-5(10)9(2)3-4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)/p+1.
What are the key properties of [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium?
[2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium has a molecular weight of 176.27 g/mol, XLogP of -1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium is sourced from PubChem (CID 5052946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).