S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate

C10H11ClN2O2S — CID 671764

IUPACS-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate
SMILESCc1c(Cl)cccc1NC(=O)CSC(N)=O
InChIInChI=1S/C10H11ClN2O2S/c1-6-7(11)3-2-4-8(6)13-9(14)5-16-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)
InChIKeyMIVRALCNDROBHX-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.40
Rot. Bonds3

About S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate

S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate (PubChem CID 671764) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate
PubChem CID671764
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC NameS-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate
SMILESCc1c(Cl)cccc1NC(=O)CSC(N)=O
InChIInChI=1S/C10H11ClN2O2S/c1-6-7(11)3-2-4-8(6)13-9(14)5-16-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)
InChIKeyMIVRALCNDROBHX-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.40
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-chloro-2-methylanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate (CID 671764) is S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate is Cc1c(Cl)cccc1NC(=O)CSC(N)=O.
What is the InChIKey of S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate?
The InChIKey is MIVRALCNDROBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-6-7(11)3-2-4-8(6)13-9(14)5-16-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate?
S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate has a molecular weight of 258.73 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-chloro-2-methylanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 671764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).