S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate

C9H8Cl2N2O2S — CID 873462

IUPACS-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate
SMILESNC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2N2O2S/c10-6-2-1-5(3-7(6)11)13-8(14)4-16-9(12)15/h1-3H,4H2,(H2,12,15)(H,13,14)
InChIKeyPHTANEZCZKUQCM-UHFFFAOYSA-N
MW279.15 g/mol
LogP2.74
Rot. Bonds3

About S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate

S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate (PubChem CID 873462) has the molecular formula C9H8Cl2N2O2S and a molecular weight of 279.15 g/mol. Its IUPAC name is S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate
PubChem CID873462
Molecular FormulaC9H8Cl2N2O2S
Molecular Weight279.15 g/mol
Exact Mass277.97
IUPAC NameS-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate
SMILESNC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2N2O2S/c10-6-2-1-5(3-7(6)11)13-8(14)4-16-9(12)15/h1-3H,4H2,(H2,12,15)(H,13,14)
InChIKeyPHTANEZCZKUQCM-UHFFFAOYSA-N
XLogP2.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate (CID 873462) is S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate is NC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate?
The InChIKey is PHTANEZCZKUQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2S/c10-6-2-1-5(3-7(6)11)13-8(14)4-16-9(12)15/h1-3H,4H2,(H2,12,15)(H,13,14).
What are the key properties of S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate?
S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate has a molecular weight of 279.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3,4-dichloroanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 873462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).