5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C14H18N4OS — CID 63756890

IUPAC5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(Cc2ccco2)C2CC2)c1C(N)=S
InChIInChI=1S/C14H18N4OS/c1-9-12(13(15)20)14(17(2)16-9)18(10-5-6-10)8-11-4-3-7-19-11/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyYGLGRBFBPMBQON-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.12
Rot. Bonds5

About 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756890) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756890
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(Cc2ccco2)C2CC2)c1C(N)=S
InChIInChI=1S/C14H18N4OS/c1-9-12(13(15)20)14(17(2)16-9)18(10-5-6-10)8-11-4-3-7-19-11/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyYGLGRBFBPMBQON-UHFFFAOYSA-N
XLogP2.12
TPSA60.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756890) is 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N(Cc2ccco2)C2CC2)c1C(N)=S.
What is the InChIKey of 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is YGLGRBFBPMBQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-12(13(15)20)14(17(2)16-9)18(10-5-6-10)8-11-4-3-7-19-11/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,20).
What are the key properties of 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 290.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).