ethyl(hydroxymethyl)carbamodithioic acid

C4H9NOS2 — CID 101457611

IUPACethyl(hydroxymethyl)carbamodithioic acid
SMILESCCN(CO)C(=S)S
InChIInChI=1S/C4H9NOS2/c1-2-5(3-6)4(7)8/h6H,2-3H2,1H3,(H,7,8)
InChIKeyIZNQHHMTXPYYEP-UHFFFAOYSA-N
MW151.26 g/mol
LogP0.47
Rot. Bonds2

About ethyl(hydroxymethyl)carbamodithioic acid

ethyl(hydroxymethyl)carbamodithioic acid (PubChem CID 101457611) has the molecular formula C4H9NOS2 and a molecular weight of 151.26 g/mol. Its IUPAC name is ethyl(hydroxymethyl)carbamodithioic acid.

Molecular Properties

Compound Nameethyl(hydroxymethyl)carbamodithioic acid
PubChem CID101457611
Molecular FormulaC4H9NOS2
Molecular Weight151.26 g/mol
Exact Mass151.01
IUPAC Nameethyl(hydroxymethyl)carbamodithioic acid
SMILESCCN(CO)C(=S)S
InChIInChI=1S/C4H9NOS2/c1-2-5(3-6)4(7)8/h6H,2-3H2,1H3,(H,7,8)
InChIKeyIZNQHHMTXPYYEP-UHFFFAOYSA-N
XLogP0.47
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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_2', 'substructure': 'N/A'}

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Related Compounds

diethylcarbamodithioic acid;lanthanum
CID 174709287
alumane;diethylcarbamodithioic acid
CID 174602064
diethylcarbamodithioic acid;molybdenum
CID 159441063
CID 157101395
CID 157101395
sodium;diethylcarbamodithioic acid;hydride
CID 173014233
CID 87899973
CID 87899973
azane;diethylcarbamodithioic acid;hydrate
CID 174606289
diethylcarbamodithioic acid;N-ethylethanamine
CID 15201
zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid
CID 160652871
diethylcarbamodithioic acid;prop-2-en-1-amine
CID 173061027
bis(2-hydroxyethyl)carbamodithioic acid;ethane
CID 163298580
1-ethyl-1,3,3-tris(hydroxymethyl)urea
CID 18402780

Frequently Asked Questions

What is the IUPAC name of ethyl(hydroxymethyl)carbamodithioic acid?
The IUPAC name of ethyl(hydroxymethyl)carbamodithioic acid (CID 101457611) is ethyl(hydroxymethyl)carbamodithioic acid.
What is the SMILES notation for ethyl(hydroxymethyl)carbamodithioic acid?
The canonical SMILES for ethyl(hydroxymethyl)carbamodithioic acid is CCN(CO)C(=S)S.
What is the InChIKey of ethyl(hydroxymethyl)carbamodithioic acid?
The InChIKey is IZNQHHMTXPYYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS2/c1-2-5(3-6)4(7)8/h6H,2-3H2,1H3,(H,7,8).
What are the key properties of ethyl(hydroxymethyl)carbamodithioic acid?
ethyl(hydroxymethyl)carbamodithioic acid has a molecular weight of 151.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(hydroxymethyl)carbamodithioic acid is sourced from PubChem (CID 101457611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).