1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide

C10H16N4OS — CID 80713370

IUPAC1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCOC2)c1C(N)=S
InChIInChI=1S/C10H16N4OS/c1-6-8(9(11)16)10(14(2)13-6)12-7-3-4-15-5-7/h7,12H,3-5H2,1-2H3,(H2,11,16)
InChIKeyKJIVRMGXMPPSBU-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.56
Rot. Bonds3

About 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide (PubChem CID 80713370) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide
PubChem CID80713370
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2CCOC2)c1C(N)=S
InChIInChI=1S/C10H16N4OS/c1-6-8(9(11)16)10(14(2)13-6)12-7-3-4-15-5-7/h7,12H,3-5H2,1-2H3,(H2,11,16)
InChIKeyKJIVRMGXMPPSBU-UHFFFAOYSA-N
XLogP0.56
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
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 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide (CID 80713370) is 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NC2CCOC2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide?
The InChIKey is KJIVRMGXMPPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-6-8(9(11)16)10(14(2)13-6)12-7-3-4-15-5-7/h7,12H,3-5H2,1-2H3,(H2,11,16).
What are the key properties of 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide has a molecular weight of 240.33 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(oxolan-3-ylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 80713370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).