azanium N-(1-hydroxyethyl)carbamodithioate

C3H10N2OS2 — CID 139594607

IUPACazanium N-(1-hydroxyethyl)carbamodithioate
SMILESCC(O)NC(=S)[S-].[NH4+]
InChIInChI=1S/C3H7NOS2.H3N/c1-2(5)4-3(6)7;/h2,5H,1H3,(H2,4,6,7);1H3
InChIKeyCRWVUWKZMNIAPM-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.12
Rot. Bonds1

About azanium N-(1-hydroxyethyl)carbamodithioate

azanium N-(1-hydroxyethyl)carbamodithioate (PubChem CID 139594607) has the molecular formula C3H10N2OS2 and a molecular weight of 154.26 g/mol. Its IUPAC name is azanium N-(1-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Nameazanium N-(1-hydroxyethyl)carbamodithioate
PubChem CID139594607
Molecular FormulaC3H10N2OS2
Molecular Weight154.26 g/mol
Exact Mass154.02
IUPAC Nameazanium N-(1-hydroxyethyl)carbamodithioate
SMILESCC(O)NC(=S)[S-].[NH4+]
InChIInChI=1S/C3H7NOS2.H3N/c1-2(5)4-3(6)7;/h2,5H,1H3,(H2,4,6,7);1H3
InChIKeyCRWVUWKZMNIAPM-UHFFFAOYSA-N
XLogP0.12
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Ammonium (hydroxyethyl)dithiocarbamate
CID 56842739
Azane;2-hydroxyethylcarbamodithioic acid
CID 170844330
1-Hydroxyethylthiourea
CID 18621685
1-Hydroxyethylcarbamodithioic acid
CID 19073999
1-Ethyl-3-(1-hydroxyethyl)thiourea
CID 20383965
1-(1-Hydroxyethyl)-3-methylthiourea
CID 87754189
N,N'-bis(1-hydroxyethyl)ethanedithioamide
CID 88294850
sodium;2-aminoethanol;N-methylcarbamodithioate
CID 138597169
2-(Dithiocarboxyamino)ethylcarbamodithioic acid;ethanol
CID 157578025
N-(1-hydroxyethyl)carbamodithioate
CID 19073998

Frequently Asked Questions

What is the IUPAC name of azanium N-(1-hydroxyethyl)carbamodithioate?
The IUPAC name of azanium N-(1-hydroxyethyl)carbamodithioate (CID 139594607) is azanium N-(1-hydroxyethyl)carbamodithioate.
What is the SMILES notation for azanium N-(1-hydroxyethyl)carbamodithioate?
The canonical SMILES for azanium N-(1-hydroxyethyl)carbamodithioate is CC(O)NC(=S)[S-].[NH4+].
What is the InChIKey of azanium N-(1-hydroxyethyl)carbamodithioate?
The InChIKey is CRWVUWKZMNIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS2.H3N/c1-2(5)4-3(6)7;/h2,5H,1H3,(H2,4,6,7);1H3.
What are the key properties of azanium N-(1-hydroxyethyl)carbamodithioate?
azanium N-(1-hydroxyethyl)carbamodithioate has a molecular weight of 154.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium N-(1-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 139594607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).