[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate

C7H16N4OS — CID 77060614

IUPAC[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCCN(CC)C(=O)CSC(N)=NN
InChIInChI=1S/C7H16N4OS/c1-3-11(4-2)6(12)5-13-7(8)10-9/h3-5,9H2,1-2H3,(H2,8,10)
InChIKeyCGMMTYVNOOKFOW-UHFFFAOYSA-N
MW204.30 g/mol
LogP-0.22
Rot. Bonds4

About [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060614) has the molecular formula C7H16N4OS and a molecular weight of 204.30 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060614
Molecular FormulaC7H16N4OS
Molecular Weight204.30 g/mol
Exact Mass204.10
IUPAC Name[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCCN(CC)C(=O)CSC(N)=NN
InChIInChI=1S/C7H16N4OS/c1-3-11(4-2)6(12)5-13-7(8)10-9/h3-5,9H2,1-2H3,(H2,8,10)
InChIKeyCGMMTYVNOOKFOW-UHFFFAOYSA-N
XLogP-0.22
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060614) is [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate is CCN(CC)C(=O)CSC(N)=NN.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is CGMMTYVNOOKFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4OS/c1-3-11(4-2)6(12)5-13-7(8)10-9/h3-5,9H2,1-2H3,(H2,8,10).
What are the key properties of [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 204.30 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).