ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate

C14H20N4S2 — CID 44890355

IUPACethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate
SMILESCCCC(N(C)C(=S)SCC)n1nnc2ccccc21
InChIInChI=1S/C14H20N4S2/c1-4-8-13(17(3)14(19)20-5-2)18-12-10-7-6-9-11(12)15-16-18/h6-7,9-10,13H,4-5,8H2,1-3H3
InChIKeyPGWJWCDDXOMNDS-UHFFFAOYSA-N
MW308.48 g/mol
LogP3.70
Rot. Bonds5

About ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate

ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate (PubChem CID 44890355) has the molecular formula C14H20N4S2 and a molecular weight of 308.48 g/mol. Its IUPAC name is ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate
PubChem CID44890355
Molecular FormulaC14H20N4S2
Molecular Weight308.48 g/mol
Exact Mass308.11
IUPAC Nameethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate
SMILESCCCC(N(C)C(=S)SCC)n1nnc2ccccc21
InChIInChI=1S/C14H20N4S2/c1-4-8-13(17(3)14(19)20-5-2)18-12-10-7-6-9-11(12)15-16-18/h6-7,9-10,13H,4-5,8H2,1-3H3
InChIKeyPGWJWCDDXOMNDS-UHFFFAOYSA-N
XLogP3.70
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate?
The IUPAC name of ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate (CID 44890355) is ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate.
What is the SMILES notation for ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate?
The canonical SMILES for ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate is CCCC(N(C)C(=S)SCC)n1nnc2ccccc21.
What is the InChIKey of ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate?
The InChIKey is PGWJWCDDXOMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2/c1-4-8-13(17(3)14(19)20-5-2)18-12-10-7-6-9-11(12)15-16-18/h6-7,9-10,13H,4-5,8H2,1-3H3.
What are the key properties of ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate?
ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate has a molecular weight of 308.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate is sourced from PubChem (CID 44890355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).