butyl N-methylcarbamodithioate

C6H13NS2 — CID 5463667

IUPACbutyl N-methylcarbamodithioate
SMILESCCCCSC(=S)NC
InChIInChI=1S/C6H13NS2/c1-3-4-5-9-6(8)7-2/h3-5H2,1-2H3,(H,7,8)
InChIKeyXSVAFMVYJMBMRO-UHFFFAOYSA-N
MW163.31 g/mol
LogP2.02
Rot. Bonds3

About butyl N-methylcarbamodithioate

butyl N-methylcarbamodithioate (PubChem CID 5463667) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is butyl N-methylcarbamodithioate.

Molecular Properties

Compound Namebutyl N-methylcarbamodithioate
PubChem CID5463667
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Namebutyl N-methylcarbamodithioate
SMILESCCCCSC(=S)NC
InChIInChI=1S/C6H13NS2/c1-3-4-5-9-6(8)7-2/h3-5H2,1-2H3,(H,7,8)
InChIKeyXSVAFMVYJMBMRO-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': '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 butyl N-methylcarbamodithioate?
The IUPAC name of butyl N-methylcarbamodithioate (CID 5463667) is butyl N-methylcarbamodithioate.
What is the SMILES notation for butyl N-methylcarbamodithioate?
The canonical SMILES for butyl N-methylcarbamodithioate is CCCCSC(=S)NC.
What is the InChIKey of butyl N-methylcarbamodithioate?
The InChIKey is XSVAFMVYJMBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-3-4-5-9-6(8)7-2/h3-5H2,1-2H3,(H,7,8).
What are the key properties of butyl N-methylcarbamodithioate?
butyl N-methylcarbamodithioate has a molecular weight of 163.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-methylcarbamodithioate is sourced from PubChem (CID 5463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).