(cyclohexylamino) N,N-diethylcarbamodithioate

C11H22N2S2 — CID 12673937

IUPAC(cyclohexylamino) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SNC1CCCCC1
InChIInChI=1S/C11H22N2S2/c1-3-13(4-2)11(14)15-12-10-8-6-5-7-9-10/h10,12H,3-9H2,1-2H3
InChIKeyORDBCFKTGLHKSY-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.18
Rot. Bonds4

About (cyclohexylamino) N,N-diethylcarbamodithioate

(cyclohexylamino) N,N-diethylcarbamodithioate (PubChem CID 12673937) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is (cyclohexylamino) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(cyclohexylamino) N,N-diethylcarbamodithioate
PubChem CID12673937
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name(cyclohexylamino) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SNC1CCCCC1
InChIInChI=1S/C11H22N2S2/c1-3-13(4-2)11(14)15-12-10-8-6-5-7-9-10/h10,12H,3-9H2,1-2H3
InChIKeyORDBCFKTGLHKSY-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (cyclohexylamino) N,N-diethylcarbamodithioate?
The IUPAC name of (cyclohexylamino) N,N-diethylcarbamodithioate (CID 12673937) is (cyclohexylamino) N,N-diethylcarbamodithioate.
What is the SMILES notation for (cyclohexylamino) N,N-diethylcarbamodithioate?
The canonical SMILES for (cyclohexylamino) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SNC1CCCCC1.
What is the InChIKey of (cyclohexylamino) N,N-diethylcarbamodithioate?
The InChIKey is ORDBCFKTGLHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-3-13(4-2)11(14)15-12-10-8-6-5-7-9-10/h10,12H,3-9H2,1-2H3.
What are the key properties of (cyclohexylamino) N,N-diethylcarbamodithioate?
(cyclohexylamino) N,N-diethylcarbamodithioate has a molecular weight of 246.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) N,N-diethylcarbamodithioate is sourced from PubChem (CID 12673937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).