2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate

C14H18N4O2S — CID 90359753

IUPAC2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
SMILESCSCCOC(=O)N(C)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/C14H18N4O2S/c1-17(14(19)20-7-8-21-3)13-9-12(16-18(13)2)11-5-4-6-15-10-11/h4-6,9-10H,7-8H2,1-3H3
InChIKeyCOFYQBSFMRVWTK-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.42
Rot. Bonds5

About 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate

2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate (PubChem CID 90359753) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
PubChem CID90359753
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
SMILESCSCCOC(=O)N(C)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/C14H18N4O2S/c1-17(14(19)20-7-8-21-3)13-9-12(16-18(13)2)11-5-4-6-15-10-11/h4-6,9-10H,7-8H2,1-3H3
InChIKeyCOFYQBSFMRVWTK-UHFFFAOYSA-N
XLogP2.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
The IUPAC name of 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate (CID 90359753) is 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate.
What is the SMILES notation for 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
The canonical SMILES for 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate is CSCCOC(=O)N(C)c1cc(-c2cccnc2)nn1C.
What is the InChIKey of 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
The InChIKey is COFYQBSFMRVWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17(14(19)20-7-8-21-3)13-9-12(16-18(13)2)11-5-4-6-15-10-11/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate has a molecular weight of 306.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl N-methyl-N-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)carbamate is sourced from PubChem (CID 90359753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).