ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate

C10H18N4O2S — CID 145163931

IUPACethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NC1=C(CC)CN(C)N1
InChIInChI=1S/C10H18N4O2S/c1-4-7-6-14(3)13-8(7)11-9(17)12-10(15)16-5-2/h13H,4-6H2,1-3H3,(H2,11,12,15,17)
InChIKeyKZKJWAKOQIWVJI-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.68
Rot. Bonds3

About ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate

ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate (PubChem CID 145163931) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate
PubChem CID145163931
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Nameethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NC1=C(CC)CN(C)N1
InChIInChI=1S/C10H18N4O2S/c1-4-7-6-14(3)13-8(7)11-9(17)12-10(15)16-5-2/h13H,4-6H2,1-3H3,(H2,11,12,15,17)
InChIKeyKZKJWAKOQIWVJI-UHFFFAOYSA-N
XLogP0.68
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate (CID 145163931) is ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate is CCOC(=O)NC(=S)NC1=C(CC)CN(C)N1.
What is the InChIKey of ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate?
The InChIKey is KZKJWAKOQIWVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-4-7-6-14(3)13-8(7)11-9(17)12-10(15)16-5-2/h13H,4-6H2,1-3H3,(H2,11,12,15,17).
What are the key properties of ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate?
ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate has a molecular weight of 258.35 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate is sourced from PubChem (CID 145163931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).