1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide

C11H18N4S2 — CID 80585623

IUPAC1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC2CCCS2)c1C(N)=S
InChIInChI=1S/C11H18N4S2/c1-7-9(10(12)16)11(15(2)14-7)13-6-8-4-3-5-17-8/h8,13H,3-6H2,1-2H3,(H2,12,16)
InChIKeyOGIMFLNMFJLTPG-UHFFFAOYSA-N
MW270.43 g/mol
LogP1.67
Rot. Bonds4

About 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide (PubChem CID 80585623) has the molecular formula C11H18N4S2 and a molecular weight of 270.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
PubChem CID80585623
Molecular FormulaC11H18N4S2
Molecular Weight270.43 g/mol
Exact Mass270.10
IUPAC Name1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC2CCCS2)c1C(N)=S
InChIInChI=1S/C11H18N4S2/c1-7-9(10(12)16)11(15(2)14-7)13-6-8-4-3-5-17-8/h8,13H,3-6H2,1-2H3,(H2,12,16)
InChIKeyOGIMFLNMFJLTPG-UHFFFAOYSA-N
XLogP1.67
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63758439
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758420
3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine
CID 80584905
3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine
CID 80586345
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide
CID 114127843
1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
CID 113484138
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
CID 55241529
5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80595351
1,3-dimethyl-5-[(3-methylcyclohexyl)amino]pyrazole-4-carbothioamide
CID 63756865

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide (CID 80585623) is 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCC2CCCS2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide?
The InChIKey is OGIMFLNMFJLTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S2/c1-7-9(10(12)16)11(15(2)14-7)13-6-8-4-3-5-17-8/h8,13H,3-6H2,1-2H3,(H2,12,16).
What are the key properties of 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide has a molecular weight of 270.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 80585623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).