ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane

C8H14N4O2S — CID 142460421

IUPACethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane
SMILESC.CCOC(=O)NC(=S)Nc1ccn[nH]1
InChIInChI=1S/C7H10N4O2S.CH4/c1-2-13-7(12)10-6(14)9-5-3-4-8-11-5;/h3-4H,2H2,1H3,(H3,8,9,10,11,12,14);1H4
InChIKeyBJQWETDFABHPHJ-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.49
Rot. Bonds2

About ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane

ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane (PubChem CID 142460421) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane.

Molecular Properties

Compound Nameethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane
PubChem CID142460421
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Nameethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane
SMILESC.CCOC(=O)NC(=S)Nc1ccn[nH]1
InChIInChI=1S/C7H10N4O2S.CH4/c1-2-13-7(12)10-6(14)9-5-3-4-8-11-5;/h3-4H,2H2,1H3,(H3,8,9,10,11,12,14);1H4
InChIKeyBJQWETDFABHPHJ-UHFFFAOYSA-N
XLogP1.49
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane?
The IUPAC name of ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane (CID 142460421) is ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane.
What is the SMILES notation for ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane?
The canonical SMILES for ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane is C.CCOC(=O)NC(=S)Nc1ccn[nH]1.
What is the InChIKey of ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane?
The InChIKey is BJQWETDFABHPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S.CH4/c1-2-13-7(12)10-6(14)9-5-3-4-8-11-5;/h3-4H,2H2,1H3,(H3,8,9,10,11,12,14);1H4.
What are the key properties of ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane?
ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane has a molecular weight of 230.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane is sourced from PubChem (CID 142460421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).