carbamodithioic acid;2-(ethylamino)ethanol

C5H14N2OS2 — CID 174237242

IUPACcarbamodithioic acid;2-(ethylamino)ethanol
SMILESCCNCCO.NC(=S)S
InChIInChI=1S/C4H11NO.CH3NS2/c1-2-5-3-4-6;2-1(3)4/h5-6H,2-4H2,1H3;(H3,2,3,4)
InChIKeyPJJTXTXPLANVRE-UHFFFAOYSA-N
MW182.31 g/mol
LogP-0.25
Rot. Bonds3

About carbamodithioic acid;2-(ethylamino)ethanol

carbamodithioic acid;2-(ethylamino)ethanol (PubChem CID 174237242) has the molecular formula C5H14N2OS2 and a molecular weight of 182.31 g/mol. Its IUPAC name is carbamodithioic acid;2-(ethylamino)ethanol.

Molecular Properties

Compound Namecarbamodithioic acid;2-(ethylamino)ethanol
PubChem CID174237242
Molecular FormulaC5H14N2OS2
Molecular Weight182.31 g/mol
Exact Mass182.05
IUPAC Namecarbamodithioic acid;2-(ethylamino)ethanol
SMILESCCNCCO.NC(=S)S
InChIInChI=1S/C4H11NO.CH3NS2/c1-2-5-3-4-6;2-1(3)4/h5-6H,2-4H2,1H3;(H3,2,3,4)
InChIKeyPJJTXTXPLANVRE-UHFFFAOYSA-N
XLogP-0.25
TPSA58.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 carbamodithioic acid;2-(ethylamino)ethanol?
The IUPAC name of carbamodithioic acid;2-(ethylamino)ethanol (CID 174237242) is carbamodithioic acid;2-(ethylamino)ethanol.
What is the SMILES notation for carbamodithioic acid;2-(ethylamino)ethanol?
The canonical SMILES for carbamodithioic acid;2-(ethylamino)ethanol is CCNCCO.NC(=S)S.
What is the InChIKey of carbamodithioic acid;2-(ethylamino)ethanol?
The InChIKey is PJJTXTXPLANVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.CH3NS2/c1-2-5-3-4-6;2-1(3)4/h5-6H,2-4H2,1H3;(H3,2,3,4).
What are the key properties of carbamodithioic acid;2-(ethylamino)ethanol?
carbamodithioic acid;2-(ethylamino)ethanol has a molecular weight of 182.31 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;2-(ethylamino)ethanol is sourced from PubChem (CID 174237242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).