N-ethoxy-N-methyl-2H-triazole-4-carbothioamide

C6H10N4OS — CID 172680911

IUPACN-ethoxy-N-methyl-2H-triazole-4-carbothioamide
SMILESCCON(C)C(=S)c1cn[nH]n1
InChIInChI=1S/C6H10N4OS/c1-3-11-10(2)6(12)5-4-7-9-8-5/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyAJPFXWFQYSDVNW-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.36
Rot. Bonds3

About N-ethoxy-N-methyl-2H-triazole-4-carbothioamide

N-ethoxy-N-methyl-2H-triazole-4-carbothioamide (PubChem CID 172680911) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is N-ethoxy-N-methyl-2H-triazole-4-carbothioamide.

Molecular Properties

Compound NameN-ethoxy-N-methyl-2H-triazole-4-carbothioamide
PubChem CID172680911
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC NameN-ethoxy-N-methyl-2H-triazole-4-carbothioamide
SMILESCCON(C)C(=S)c1cn[nH]n1
InChIInChI=1S/C6H10N4OS/c1-3-11-10(2)6(12)5-4-7-9-8-5/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyAJPFXWFQYSDVNW-UHFFFAOYSA-N
XLogP0.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-(2H-triazol-4-yl)ethanethione
CID 91308743
N-ethoxy-2H-triazole-4-carboxamide
CID 61071491
N-(2-methoxyethyl)-N-methyl-2H-triazole-4-carboxamide
CID 112733912
N-(2-amino-2-oxoethyl)-N-methyl-2H-triazole-4-carboxamide
CID 78968249
N-[3-(dimethylamino)propyl]-N-ethyl-2H-triazole-4-carboxamide
CID 102978833
N-ethyl-N-(4-fluorophenyl)-2H-triazole-4-carboxamide
CID 78969627
N-ethyl-N-(2-methoxyethyl)-2H-triazole-4-carboxamide
CID 112733352
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977
propan-2-yl 2H-triazole-4-carboxylate
CID 12998526
N,N-dimethyl-1H-pyrazole-4-carbothioamide
CID 172757828
N-ethyl-N-methyl-2H-triazol-4-amine
CID 69162370
N-cyclobutyl-N-methyl-2H-triazole-4-carboxamide
CID 115649346

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-N-methyl-2H-triazole-4-carbothioamide?
The IUPAC name of N-ethoxy-N-methyl-2H-triazole-4-carbothioamide (CID 172680911) is N-ethoxy-N-methyl-2H-triazole-4-carbothioamide.
What is the SMILES notation for N-ethoxy-N-methyl-2H-triazole-4-carbothioamide?
The canonical SMILES for N-ethoxy-N-methyl-2H-triazole-4-carbothioamide is CCON(C)C(=S)c1cn[nH]n1.
What is the InChIKey of N-ethoxy-N-methyl-2H-triazole-4-carbothioamide?
The InChIKey is AJPFXWFQYSDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-3-11-10(2)6(12)5-4-7-9-8-5/h4H,3H2,1-2H3,(H,7,8,9).
What are the key properties of N-ethoxy-N-methyl-2H-triazole-4-carbothioamide?
N-ethoxy-N-methyl-2H-triazole-4-carbothioamide has a molecular weight of 186.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-N-methyl-2H-triazole-4-carbothioamide is sourced from PubChem (CID 172680911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).