carbamodithioic acid;N-ethylethanamine

C5H14N2S2 — CID 15742850

IUPACcarbamodithioic acid;N-ethylethanamine
SMILESCCNCC.NC(=S)S
InChIInChI=1S/C4H11N.CH3NS2/c1-3-5-4-2;2-1(3)4/h5H,3-4H2,1-2H3;(H3,2,3,4)
InChIKeyKPIYUKCCKMSHFD-UHFFFAOYSA-N
MW166.31 g/mol
LogP0.78
Rot. Bonds2

About carbamodithioic acid;N-ethylethanamine

carbamodithioic acid;N-ethylethanamine (PubChem CID 15742850) has the molecular formula C5H14N2S2 and a molecular weight of 166.31 g/mol. Its IUPAC name is carbamodithioic acid;N-ethylethanamine.

Molecular Properties

Compound Namecarbamodithioic acid;N-ethylethanamine
PubChem CID15742850
Molecular FormulaC5H14N2S2
Molecular Weight166.31 g/mol
Exact Mass166.06
IUPAC Namecarbamodithioic acid;N-ethylethanamine
SMILESCCNCC.NC(=S)S
InChIInChI=1S/C4H11N.CH3NS2/c1-3-5-4-2;2-1(3)4/h5H,3-4H2,1-2H3;(H3,2,3,4)
InChIKeyKPIYUKCCKMSHFD-UHFFFAOYSA-N
XLogP0.78
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 carbamodithioic acid;N-ethylethanamine?
The IUPAC name of carbamodithioic acid;N-ethylethanamine (CID 15742850) is carbamodithioic acid;N-ethylethanamine.
What is the SMILES notation for carbamodithioic acid;N-ethylethanamine?
The canonical SMILES for carbamodithioic acid;N-ethylethanamine is CCNCC.NC(=S)S.
What is the InChIKey of carbamodithioic acid;N-ethylethanamine?
The InChIKey is KPIYUKCCKMSHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH3NS2/c1-3-5-4-2;2-1(3)4/h5H,3-4H2,1-2H3;(H3,2,3,4).
What are the key properties of carbamodithioic acid;N-ethylethanamine?
carbamodithioic acid;N-ethylethanamine has a molecular weight of 166.31 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;N-ethylethanamine is sourced from PubChem (CID 15742850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).