3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide

C10H12N6S — CID 82874016

IUPAC3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide
SMILESCn1ccc(CNc2nccnc2C(N)=S)n1
InChIInChI=1S/C10H12N6S/c1-16-5-2-7(15-16)6-14-10-8(9(11)17)12-3-4-13-10/h2-5H,6H2,1H3,(H2,11,17)(H,13,14)
InChIKeySUIVCYGOJQMQAS-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.46
Rot. Bonds4

About 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide

3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide (PubChem CID 82874016) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide
PubChem CID82874016
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide
SMILESCn1ccc(CNc2nccnc2C(N)=S)n1
InChIInChI=1S/C10H12N6S/c1-16-5-2-7(15-16)6-14-10-8(9(11)17)12-3-4-13-10/h2-5H,6H2,1H3,(H2,11,17)(H,13,14)
InChIKeySUIVCYGOJQMQAS-UHFFFAOYSA-N
XLogP0.46
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 82873632
3-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]pyridin-2-amine
CID 106875865
3-ethyl-N-[(1-methylpyrazol-3-yl)methyl]pyridin-2-amine
CID 115757903
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 82873759
ethyl 2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carboxylate
CID 82874044
3-[(4-bromophenyl)methylamino]pyrazine-2-carbothioamide
CID 62685633
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
6-methoxy-N-[(1-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
CID 106539270
5-ethyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82875067
6-N-ethyl-5-methyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82874582
5-iodo-3-N-[(1-methylpyrazol-3-yl)methyl]pyridine-2,3-diamine
CID 138522268
1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571839

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide (CID 82874016) is 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide is Cn1ccc(CNc2nccnc2C(N)=S)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide?
The InChIKey is SUIVCYGOJQMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-16-5-2-7(15-16)6-14-10-8(9(11)17)12-3-4-13-10/h2-5H,6H2,1H3,(H2,11,17)(H,13,14).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide?
3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide has a molecular weight of 248.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 82874016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).