N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate

C8H9N2O2S- — CID 18398606

IUPACN-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate
SMILESCOc1cccnc1N(C)C(=O)[S-]
InChIInChI=1S/C8H10N2O2S/c1-10(8(11)13)7-6(12-2)4-3-5-9-7/h3-5H,1-2H3,(H,11,13)/p-1
InChIKeyHJRASGWDEKSMPL-UHFFFAOYSA-M
MW197.24 g/mol
LogP1.19
Rot. Bonds2

About N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate

N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate (PubChem CID 18398606) has the molecular formula C8H9N2O2S- and a molecular weight of 197.24 g/mol. Its IUPAC name is N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameN-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate
PubChem CID18398606
Molecular FormulaC8H9N2O2S-
Molecular Weight197.24 g/mol
Exact Mass197.04
IUPAC NameN-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate
SMILESCOc1cccnc1N(C)C(=O)[S-]
InChIInChI=1S/C8H10N2O2S/c1-10(8(11)13)7-6(12-2)4-3-5-9-7/h3-5H,1-2H3,(H,11,13)/p-1
InChIKeyHJRASGWDEKSMPL-UHFFFAOYSA-M
XLogP1.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate?
The IUPAC name of N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate (CID 18398606) is N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate.
What is the SMILES notation for N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate?
The canonical SMILES for N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate is COc1cccnc1N(C)C(=O)[S-].
What is the InChIKey of N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate?
The InChIKey is HJRASGWDEKSMPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O2S/c1-10(8(11)13)7-6(12-2)4-3-5-9-7/h3-5H,1-2H3,(H,11,13)/p-1.
What are the key properties of N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate?
N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate has a molecular weight of 197.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate is sourced from PubChem (CID 18398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).