methyl-[2-(methylamino)ethyl]carbamodithioic acid

C5H12N2S2 — CID 3041850

IUPACmethyl-[2-(methylamino)ethyl]carbamodithioic acid
SMILESCNCCN(C)C(=S)S
InChIInChI=1S/C5H12N2S2/c1-6-3-4-7(2)5(8)9/h6H,3-4H2,1-2H3,(H,8,9)
InChIKeySPUBRZIAWLQYLH-UHFFFAOYSA-N
MW164.30 g/mol
LogP0.35
Rot. Bonds3

About methyl-[2-(methylamino)ethyl]carbamodithioic acid

methyl-[2-(methylamino)ethyl]carbamodithioic acid (PubChem CID 3041850) has the molecular formula C5H12N2S2 and a molecular weight of 164.30 g/mol. Its IUPAC name is methyl-[2-(methylamino)ethyl]carbamodithioic acid.

Molecular Properties

Compound Namemethyl-[2-(methylamino)ethyl]carbamodithioic acid
PubChem CID3041850
Molecular FormulaC5H12N2S2
Molecular Weight164.30 g/mol
Exact Mass164.04
IUPAC Namemethyl-[2-(methylamino)ethyl]carbamodithioic acid
SMILESCNCCN(C)C(=S)S
InChIInChI=1S/C5H12N2S2/c1-6-3-4-7(2)5(8)9/h6H,3-4H2,1-2H3,(H,8,9)
InChIKeySPUBRZIAWLQYLH-UHFFFAOYSA-N
XLogP0.35
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-(methylamino)ethyl]carbamodithioic acid?
The IUPAC name of methyl-[2-(methylamino)ethyl]carbamodithioic acid (CID 3041850) is methyl-[2-(methylamino)ethyl]carbamodithioic acid.
What is the SMILES notation for methyl-[2-(methylamino)ethyl]carbamodithioic acid?
The canonical SMILES for methyl-[2-(methylamino)ethyl]carbamodithioic acid is CNCCN(C)C(=S)S.
What is the InChIKey of methyl-[2-(methylamino)ethyl]carbamodithioic acid?
The InChIKey is SPUBRZIAWLQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S2/c1-6-3-4-7(2)5(8)9/h6H,3-4H2,1-2H3,(H,8,9).
What are the key properties of methyl-[2-(methylamino)ethyl]carbamodithioic acid?
methyl-[2-(methylamino)ethyl]carbamodithioic acid has a molecular weight of 164.30 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(methylamino)ethyl]carbamodithioic acid is sourced from PubChem (CID 3041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).