[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate

C7H12N4OS — CID 65212376

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)CCC#N
InChIInChI=1S/C7H12N4OS/c1-11(4-2-3-8)6(12)5-13-7(9)10/h2,4-5H2,1H3,(H3,9,10)
InChIKeyZARCLBPYTAYEKK-UHFFFAOYSA-N
MW200.27 g/mol
LogP-0.01
Rot. Bonds4

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate (PubChem CID 65212376) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
PubChem CID65212376
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)CCC#N
InChIInChI=1S/C7H12N4OS/c1-11(4-2-3-8)6(12)5-13-7(9)10/h2,4-5H2,1H3,(H3,9,10)
InChIKeyZARCLBPYTAYEKK-UHFFFAOYSA-N
XLogP-0.01
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate (CID 65212376) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)CCC#N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
The InChIKey is ZARCLBPYTAYEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-11(4-2-3-8)6(12)5-13-7(9)10/h2,4-5H2,1H3,(H3,9,10).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate has a molecular weight of 200.27 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65212376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).