[2-(dimethylamino)-2-oxoethyl] carbamimidothioate

C5H11N3OS — CID 45088666

IUPAC[2-(dimethylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)C
InChIInChI=1S/C5H11N3OS/c1-8(2)4(9)3-10-5(6)7/h3H2,1-2H3,(H3,6,7)
InChIKeyIJYFZVVUOMHEEC-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.30
Rot. Bonds2

About [2-(dimethylamino)-2-oxoethyl] carbamimidothioate

[2-(dimethylamino)-2-oxoethyl] carbamimidothioate (PubChem CID 45088666) has the molecular formula C5H11N3OS and a molecular weight of 161.23 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] carbamimidothioate
PubChem CID45088666
Molecular FormulaC5H11N3OS
Molecular Weight161.23 g/mol
Exact Mass161.06
IUPAC Name[2-(dimethylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)C
InChIInChI=1S/C5H11N3OS/c1-8(2)4(9)3-10-5(6)7/h3H2,1-2H3,(H3,6,7)
InChIKeyIJYFZVVUOMHEEC-UHFFFAOYSA-N
XLogP-0.30
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)-2-oxoethyl] carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] carbamimidothioate (CID 45088666) is [2-(dimethylamino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] carbamimidothioate?
The InChIKey is IJYFZVVUOMHEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS/c1-8(2)4(9)3-10-5(6)7/h3H2,1-2H3,(H3,6,7).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] carbamimidothioate?
[2-(dimethylamino)-2-oxoethyl] carbamimidothioate has a molecular weight of 161.23 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 45088666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).