(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'}

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Related Compounds

2,2-dichloro-N-hydroxyacetamide
CID 59715454
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
CID 15877222
2,2-dichloro-N-[3-[(2,2-dichloroacetyl)amino]phenyl]acetamide
CID 840731
2,2-dichloro-N-(hydroxymethyl)acetamide
CID 12832764
2,2-dichloro-N-(4,6-dichloropyrimidin-5-yl)acetamide
CID 127052985
2,2-dichloro-N-[2-[(2,2-dichloroacetyl)amino]-4-methylphenyl]acetamide
CID 4120076
2,2-dichloro-N-(5-chloro-2-fluorophenyl)acetamide
CID 44519506
2,2-dichloro-N-(2-hydroxyethyl)acetamide
CID 5228722
2,2-dichloro-N-(4-phenyldiazenylphenyl)acetamide
CID 5180654
2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
CID 45126736
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686
propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
CID 86157930

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).