(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate

C6H11N5S — CID 82872071

IUPAC(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate
SMILESCn1ccc(CS/C(N)=N/N)n1
InChIInChI=1S/C6H11N5S/c1-11-3-2-5(10-11)4-12-6(7)9-8/h2-3H,4,8H2,1H3,(H2,7,9)
InChIKeyAGPPUAHBPSKQDT-UHFFFAOYSA-N
MW185.26 g/mol
LogP-0.16
Rot. Bonds2

About (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate

(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate (PubChem CID 82872071) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate
PubChem CID82872071
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate
SMILESCn1ccc(CS/C(N)=N/N)n1
InChIInChI=1S/C6H11N5S/c1-11-3-2-5(10-11)4-12-6(7)9-8/h2-3H,4,8H2,1H3,(H2,7,9)
InChIKeyAGPPUAHBPSKQDT-UHFFFAOYSA-N
XLogP-0.16
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083142
2-methyl-N'-[(1-methylpyrazol-3-yl)methyl]propanimidamide
CID 82875521
2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82865720
(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine
CID 138457602
3-ethyl-1-methylpyrazole;propane
CID 170573719
3-[(1-methylpyrazol-3-yl)methylsulfanyl]pyrazin-2-amine
CID 106679130
1-methyl-3-(pyrrol-1-ylmethyl)pyrazole
CID 82872029
(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77060718
3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82878022
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
2-[2-(1-methylpyrazol-3-yl)ethyl]-1-phenylguanidine
CID 113435090
2-fluoro-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 112562653

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate (CID 82872071) is (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate is Cn1ccc(CS/C(N)=N/N)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is AGPPUAHBPSKQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c1-11-3-2-5(10-11)4-12-6(7)9-8/h2-3H,4,8H2,1H3,(H2,7,9).
What are the key properties of (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate?
(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 185.26 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 82872071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).