5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide

C11H18N4O2S2 — CID 63758439

IUPAC5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC2CCS(=O)(=O)C2)c1C(N)=S
InChIInChI=1S/C11H18N4O2S2/c1-7-9(10(12)18)11(15(2)14-7)13-5-8-3-4-19(16,17)6-8/h8,13H,3-6H2,1-2H3,(H2,12,18)
InChIKeyZMVOBFHOKDKCFP-UHFFFAOYSA-N
MW302.43 g/mol
LogP0.21
Rot. Bonds4

About 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide

5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63758439) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63758439
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC2CCS(=O)(=O)C2)c1C(N)=S
InChIInChI=1S/C11H18N4O2S2/c1-7-9(10(12)18)11(15(2)14-7)13-5-8-3-4-19(16,17)6-8/h8,13H,3-6H2,1-2H3,(H2,12,18)
InChIKeyZMVOBFHOKDKCFP-UHFFFAOYSA-N
XLogP0.21
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63758439) is 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NCC2CCS(=O)(=O)C2)c1C(N)=S.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ZMVOBFHOKDKCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-7-9(10(12)18)11(15(2)14-7)13-5-8-3-4-19(16,17)6-8/h8,13H,3-6H2,1-2H3,(H2,12,18).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 302.43 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63758439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).