diethylcarbamodithioic acid;prop-2-en-1-amine

C8H18N2S2 — CID 173061027

IUPACdiethylcarbamodithioic acid;prop-2-en-1-amine
SMILESC=CCN.CCN(CC)C(=S)S
InChIInChI=1S/C5H11NS2.C3H7N/c1-3-6(4-2)5(7)8;1-2-3-4/h3-4H2,1-2H3,(H,7,8);2H,1,3-4H2
InChIKeyQIXKUERTODYPTH-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.67
Rot. Bonds3

About diethylcarbamodithioic acid;prop-2-en-1-amine

diethylcarbamodithioic acid;prop-2-en-1-amine (PubChem CID 173061027) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is diethylcarbamodithioic acid;prop-2-en-1-amine.

Molecular Properties

Compound Namediethylcarbamodithioic acid;prop-2-en-1-amine
PubChem CID173061027
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Namediethylcarbamodithioic acid;prop-2-en-1-amine
SMILESC=CCN.CCN(CC)C(=S)S
InChIInChI=1S/C5H11NS2.C3H7N/c1-3-6(4-2)5(7)8;1-2-3-4/h3-4H2,1-2H3,(H,7,8);2H,1,3-4H2
InChIKeyQIXKUERTODYPTH-UHFFFAOYSA-N
XLogP1.67
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylcarbamodithioic acid;prop-2-en-1-amine?
The IUPAC name of diethylcarbamodithioic acid;prop-2-en-1-amine (CID 173061027) is diethylcarbamodithioic acid;prop-2-en-1-amine.
What is the SMILES notation for diethylcarbamodithioic acid;prop-2-en-1-amine?
The canonical SMILES for diethylcarbamodithioic acid;prop-2-en-1-amine is C=CCN.CCN(CC)C(=S)S.
What is the InChIKey of diethylcarbamodithioic acid;prop-2-en-1-amine?
The InChIKey is QIXKUERTODYPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2.C3H7N/c1-3-6(4-2)5(7)8;1-2-3-4/h3-4H2,1-2H3,(H,7,8);2H,1,3-4H2.
What are the key properties of diethylcarbamodithioic acid;prop-2-en-1-amine?
diethylcarbamodithioic acid;prop-2-en-1-amine has a molecular weight of 206.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamodithioic acid;prop-2-en-1-amine is sourced from PubChem (CID 173061027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).