1H-imidazol-2-yl N,N-diethylcarbamodithioate

C8H13N3S2 — CID 54005114

IUPAC1H-imidazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ncc[nH]1
InChIInChI=1S/C8H13N3S2/c1-3-11(4-2)8(12)13-7-9-5-6-10-7/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyKOHTXJFLTPXXIQ-UHFFFAOYSA-N
MW215.35 g/mol
LogP2.13
Rot. Bonds3

About 1H-imidazol-2-yl N,N-diethylcarbamodithioate

1H-imidazol-2-yl N,N-diethylcarbamodithioate (PubChem CID 54005114) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 1H-imidazol-2-yl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1H-imidazol-2-yl N,N-diethylcarbamodithioate
PubChem CID54005114
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name1H-imidazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ncc[nH]1
InChIInChI=1S/C8H13N3S2/c1-3-11(4-2)8(12)13-7-9-5-6-10-7/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyKOHTXJFLTPXXIQ-UHFFFAOYSA-N
XLogP2.13
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1H-imidazol-2-yl N,N-diethylcarbamodithioate?
The IUPAC name of 1H-imidazol-2-yl N,N-diethylcarbamodithioate (CID 54005114) is 1H-imidazol-2-yl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1H-imidazol-2-yl N,N-diethylcarbamodithioate?
The canonical SMILES for 1H-imidazol-2-yl N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1ncc[nH]1.
What is the InChIKey of 1H-imidazol-2-yl N,N-diethylcarbamodithioate?
The InChIKey is KOHTXJFLTPXXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-3-11(4-2)8(12)13-7-9-5-6-10-7/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 1H-imidazol-2-yl N,N-diethylcarbamodithioate?
1H-imidazol-2-yl N,N-diethylcarbamodithioate has a molecular weight of 215.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl N,N-diethylcarbamodithioate is sourced from PubChem (CID 54005114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).