3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide

C12H17N5S — CID 104730031

IUPAC3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide
SMILESCc1cc2c(N(C)C(C)CC(N)=S)nccn2n1
InChIInChI=1S/C12H17N5S/c1-8-6-10-12(14-4-5-17(10)15-8)16(3)9(2)7-11(13)18/h4-6,9H,7H2,1-3H3,(H2,13,18)
InChIKeyHGHNYMPWXIGKGY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.54
Rot. Bonds4

About 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide

3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide (PubChem CID 104730031) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide
PubChem CID104730031
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide
SMILESCc1cc2c(N(C)C(C)CC(N)=S)nccn2n1
InChIInChI=1S/C12H17N5S/c1-8-6-10-12(14-4-5-17(10)15-8)16(3)9(2)7-11(13)18/h4-6,9H,7H2,1-3H3,(H2,13,18)
InChIKeyHGHNYMPWXIGKGY-UHFFFAOYSA-N
XLogP1.54
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propanoate
CID 113446561
3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
CID 106875298
N'-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-N'-propylethane-1,2-diamine
CID 104734207
ethyl 2-[ethyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]acetate
CID 113446555
3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-propan-2-ylamino]propanoic acid
CID 113446120
3-[ethyl-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)amino]-2-methylpropanethioamide
CID 104730009
N-(2-bromoethyl)-2-methyl-N-propylpyrazolo[1,5-a]pyrazin-4-amine
CID 104734102
N-(1-bromopropan-2-yl)-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 113446668
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 104732667
3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)-methylamino]butanenitrile
CID 104729977
2-[2-(dimethylamino)ethyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]acetic acid
CID 107424895
ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 63223834

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide?
The IUPAC name of 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide (CID 104730031) is 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide?
The canonical SMILES for 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide is Cc1cc2c(N(C)C(C)CC(N)=S)nccn2n1.
What is the InChIKey of 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide?
The InChIKey is HGHNYMPWXIGKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-8-6-10-12(14-4-5-17(10)15-8)16(3)9(2)7-11(13)18/h4-6,9H,7H2,1-3H3,(H2,13,18).
What are the key properties of 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide?
3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide has a molecular weight of 263.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide is sourced from PubChem (CID 104730031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).