methyl N,N-diethylcarbamodithioate

C6H13NS2 — CID 12704

IUPACmethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC
InChIInChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
InChIKeyJYRXPFCUABYLPD-UHFFFAOYSA-N
MW163.31 g/mol
LogP1.98
Rot. Bonds2

About methyl N,N-diethylcarbamodithioate

methyl N,N-diethylcarbamodithioate (PubChem CID 12704) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namemethyl N,N-diethylcarbamodithioate
PubChem CID12704
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Namemethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC
InChIInChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
InChIKeyJYRXPFCUABYLPD-UHFFFAOYSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N,N-diethylcarbamodithioate?
The IUPAC name of methyl N,N-diethylcarbamodithioate (CID 12704) is methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for methyl N,N-diethylcarbamodithioate?
The canonical SMILES for methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC.
What is the InChIKey of methyl N,N-diethylcarbamodithioate?
The InChIKey is JYRXPFCUABYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3.
What are the key properties of methyl N,N-diethylcarbamodithioate?
methyl N,N-diethylcarbamodithioate has a molecular weight of 163.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 12704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).