(2,2-dichloroacetyl)carbamothioic S-acid

C3H3Cl2NO2S — CID 91420087

IUPAC(2,2-dichloroacetyl)carbamothioic S-acid
SMILESO=C(S)NC(=O)C(Cl)Cl
InChIInChI=1S/C3H3Cl2NO2S/c4-1(5)2(7)6-3(8)9/h1H,(H2,6,7,8,9)
InChIKeyGNFUTWJTYPDABS-UHFFFAOYSA-N
MW188.04 g/mol
LogP0.96
Rot. Bonds1

About (2,2-dichloroacetyl)carbamothioic S-acid

(2,2-dichloroacetyl)carbamothioic S-acid (PubChem CID 91420087) has the molecular formula C3H3Cl2NO2S and a molecular weight of 188.04 g/mol. Its IUPAC name is (2,2-dichloroacetyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2,2-dichloroacetyl)carbamothioic S-acid
PubChem CID91420087
Molecular FormulaC3H3Cl2NO2S
Molecular Weight188.04 g/mol
Exact Mass186.93
IUPAC Name(2,2-dichloroacetyl)carbamothioic S-acid
SMILESO=C(S)NC(=O)C(Cl)Cl
InChIInChI=1S/C3H3Cl2NO2S/c4-1(5)2(7)6-3(8)9/h1H,(H2,6,7,8,9)
InChIKeyGNFUTWJTYPDABS-UHFFFAOYSA-N
XLogP0.96
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.04
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,2-dichloroacetyl)carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloroacetyl)carbamothioic S-acid?
The IUPAC name of (2,2-dichloroacetyl)carbamothioic S-acid (CID 91420087) is (2,2-dichloroacetyl)carbamothioic S-acid.
What is the SMILES notation for (2,2-dichloroacetyl)carbamothioic S-acid?
The canonical SMILES for (2,2-dichloroacetyl)carbamothioic S-acid is O=C(S)NC(=O)C(Cl)Cl.
What is the InChIKey of (2,2-dichloroacetyl)carbamothioic S-acid?
The InChIKey is GNFUTWJTYPDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl2NO2S/c4-1(5)2(7)6-3(8)9/h1H,(H2,6,7,8,9).
What are the key properties of (2,2-dichloroacetyl)carbamothioic S-acid?
(2,2-dichloroacetyl)carbamothioic S-acid has a molecular weight of 188.04 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloroacetyl)carbamothioic S-acid is sourced from PubChem (CID 91420087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).