[2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate

C7H15N3OS — CID 65212031

IUPAC[2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)C(C)C
InChIInChI=1S/C7H15N3OS/c1-5(2)10(3)6(11)4-12-7(8)9/h5H,4H2,1-3H3,(H3,8,9)
InChIKeyXHCQODWGSSZEBF-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.48
Rot. Bonds3

About [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate (PubChem CID 65212031) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate
PubChem CID65212031
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)C(C)C
InChIInChI=1S/C7H15N3OS/c1-5(2)10(3)6(11)4-12-7(8)9/h5H,4H2,1-3H3,(H3,8,9)
InChIKeyXHCQODWGSSZEBF-UHFFFAOYSA-N
XLogP0.48
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.48
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-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate (CID 65212031) is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)C(C)C.
What is the InChIKey of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate?
The InChIKey is XHCQODWGSSZEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-5(2)10(3)6(11)4-12-7(8)9/h5H,4H2,1-3H3,(H3,8,9).
What are the key properties of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate?
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate has a molecular weight of 189.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65212031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).