methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid

C8H10N2OS — CID 54427467

IUPACmethyl-(4-methyl-2-pyridinyl)carbamothioic S-acid
SMILESCc1ccnc(N(C)C(=O)S)c1
InChIInChI=1S/C8H10N2OS/c1-6-3-4-9-7(5-6)10(2)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyWFCVZQDQWFZKCI-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.88
Rot. Bonds1

About methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid

methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid (PubChem CID 54427467) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-(4-methyl-2-pyridinyl)carbamothioic S-acid
PubChem CID54427467
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Namemethyl-(4-methyl-2-pyridinyl)carbamothioic S-acid
SMILESCc1ccnc(N(C)C(=O)S)c1
InChIInChI=1S/C8H10N2OS/c1-6-3-4-9-7(5-6)10(2)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyWFCVZQDQWFZKCI-UHFFFAOYSA-N
XLogP1.88
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid?
The IUPAC name of methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid (CID 54427467) is methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid.
What is the SMILES notation for methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid?
The canonical SMILES for methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid is Cc1ccnc(N(C)C(=O)S)c1.
What is the InChIKey of methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid?
The InChIKey is WFCVZQDQWFZKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-6-3-4-9-7(5-6)10(2)8(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid?
methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid has a molecular weight of 182.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-methyl-2-pyridinyl)carbamothioic S-acid is sourced from PubChem (CID 54427467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).