tert-butyl N-methylcarbamodithioate

C6H13NS2 — CID 11744961

IUPACtert-butyl N-methylcarbamodithioate
SMILESCNC(=S)SC(C)(C)C
InChIInChI=1S/C6H13NS2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
InChIKeyDPSHHQWFQPIXAL-UHFFFAOYSA-N
MW163.31 g/mol
LogP2.02
Rot. Bonds

About tert-butyl N-methylcarbamodithioate

tert-butyl N-methylcarbamodithioate (PubChem CID 11744961) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is tert-butyl N-methylcarbamodithioate.

Molecular Properties

Compound Nametert-butyl N-methylcarbamodithioate
PubChem CID11744961
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Nametert-butyl N-methylcarbamodithioate
SMILESCNC(=S)SC(C)(C)C
InChIInChI=1S/C6H13NS2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
InChIKeyDPSHHQWFQPIXAL-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
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 tert-butyl N-methylcarbamodithioate?
The IUPAC name of tert-butyl N-methylcarbamodithioate (CID 11744961) is tert-butyl N-methylcarbamodithioate.
What is the SMILES notation for tert-butyl N-methylcarbamodithioate?
The canonical SMILES for tert-butyl N-methylcarbamodithioate is CNC(=S)SC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamodithioate?
The InChIKey is DPSHHQWFQPIXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamodithioate?
tert-butyl N-methylcarbamodithioate has a molecular weight of 163.31 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamodithioate is sourced from PubChem (CID 11744961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).