S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate

C7H6Cl2N2OS — CID 87838372

IUPACS-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate
SMILESCSC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C7H6Cl2N2OS/c1-13-7(12)11-6-5(9)2-4(8)3-10-6/h2-3H,1H3,(H,10,11,12)
InChIKeyXVIRMWOUJDEHQB-UHFFFAOYSA-N
MW237.11 g/mol
LogP3.28
Rot. Bonds1

About S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate

S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate (PubChem CID 87838372) has the molecular formula C7H6Cl2N2OS and a molecular weight of 237.11 g/mol. Its IUPAC name is S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate
PubChem CID87838372
Molecular FormulaC7H6Cl2N2OS
Molecular Weight237.11 g/mol
Exact Mass235.96
IUPAC NameS-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate
SMILESCSC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C7H6Cl2N2OS/c1-13-7(12)11-6-5(9)2-4(8)3-10-6/h2-3H,1H3,(H,10,11,12)
InChIKeyXVIRMWOUJDEHQB-UHFFFAOYSA-N
XLogP3.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate?
The IUPAC name of S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate (CID 87838372) is S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate.
What is the SMILES notation for S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate?
The canonical SMILES for S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate is CSC(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate?
The InChIKey is XVIRMWOUJDEHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2OS/c1-13-7(12)11-6-5(9)2-4(8)3-10-6/h2-3H,1H3,(H,10,11,12).
What are the key properties of S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate?
S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate has a molecular weight of 237.11 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate is sourced from PubChem (CID 87838372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).