2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate

C6H13N3S3 — CID 134989226

IUPAC2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate
SMILESCNC(=S)NCCSC(=S)NC
InChIInChI=1S/C6H13N3S3/c1-7-5(10)9-3-4-12-6(11)8-2/h3-4H2,1-2H3,(H,8,11)(H2,7,9,10)
InChIKeyZBTKGIHZMDWUIK-UHFFFAOYSA-N
MW223.39 g/mol
LogP0.32
Rot. Bonds3

About 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate

2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate (PubChem CID 134989226) has the molecular formula C6H13N3S3 and a molecular weight of 223.39 g/mol. Its IUPAC name is 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate.

Molecular Properties

Compound Name2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate
PubChem CID134989226
Molecular FormulaC6H13N3S3
Molecular Weight223.39 g/mol
Exact Mass223.03
IUPAC Name2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate
SMILESCNC(=S)NCCSC(=S)NC
InChIInChI=1S/C6H13N3S3/c1-7-5(10)9-3-4-12-6(11)8-2/h3-4H2,1-2H3,(H,8,11)(H2,7,9,10)
InChIKeyZBTKGIHZMDWUIK-UHFFFAOYSA-N
XLogP0.32
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate?
The IUPAC name of 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate (CID 134989226) is 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate.
What is the SMILES notation for 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate?
The canonical SMILES for 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate is CNC(=S)NCCSC(=S)NC.
What is the InChIKey of 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate?
The InChIKey is ZBTKGIHZMDWUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S3/c1-7-5(10)9-3-4-12-6(11)8-2/h3-4H2,1-2H3,(H,8,11)(H2,7,9,10).
What are the key properties of 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate?
2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate has a molecular weight of 223.39 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamothioylamino)ethyl N-methylcarbamodithioate is sourced from PubChem (CID 134989226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).