N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide

C8H15N3S — CID 86677608

IUPACN,5-diethyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCCNC(=S)N1CCC(CC)=N1
InChIInChI=1S/C8H15N3S/c1-3-7-5-6-11(10-7)8(12)9-4-2/h3-6H2,1-2H3,(H,9,12)
InChIKeyFXRHANGSKCSQEC-UHFFFAOYSA-N
MW185.30 g/mol
LogP1.35
Rot. Bonds2

About N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide

N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 86677608) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN,5-diethyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID86677608
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC NameN,5-diethyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCCNC(=S)N1CCC(CC)=N1
InChIInChI=1S/C8H15N3S/c1-3-7-5-6-11(10-7)8(12)9-4-2/h3-6H2,1-2H3,(H,9,12)
InChIKeyFXRHANGSKCSQEC-UHFFFAOYSA-N
XLogP1.35
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide (CID 86677608) is N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide is CCNC(=S)N1CCC(CC)=N1.
What is the InChIKey of N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is FXRHANGSKCSQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-3-7-5-6-11(10-7)8(12)9-4-2/h3-6H2,1-2H3,(H,9,12).
What are the key properties of N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide?
N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 185.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-diethyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 86677608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).