(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate

C9H15BrN6S — CID 83083573

IUPAC(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1c(Br)c(C)nn1CC
InChIInChI=1S/C9H15BrN6S/c1-3-16-6(7(10)5(2)15-16)4-17-9(13)14-8(11)12/h3-4H2,1-2H3,(H5,11,12,13,14)
InChIKeyLNGNLFDOMJFFJN-UHFFFAOYSA-N
MW319.23 g/mol
LogP1.42
Rot. Bonds3

About (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate

(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083573) has the molecular formula C9H15BrN6S and a molecular weight of 319.23 g/mol. Its IUPAC name is (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083573
Molecular FormulaC9H15BrN6S
Molecular Weight319.23 g/mol
Exact Mass318.03
IUPAC Name(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1c(Br)c(C)nn1CC
InChIInChI=1S/C9H15BrN6S/c1-3-16-6(7(10)5(2)15-16)4-17-9(13)14-8(11)12/h3-4H2,1-2H3,(H5,11,12,13,14)
InChIKeyLNGNLFDOMJFFJN-UHFFFAOYSA-N
XLogP1.42
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083139
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083142
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole
CID 107754288
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylbutan-1-ol
CID 66058089
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106924347
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66040031
(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-1,3-oxazole
CID 106924322
1-ethyl-3,5-dimethylpyrazole-4-carboximidamide
CID 130631217

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083573) is (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1c(Br)c(C)nn1CC.
What is the InChIKey of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is LNGNLFDOMJFFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN6S/c1-3-16-6(7(10)5(2)15-16)4-17-9(13)14-8(11)12/h3-4H2,1-2H3,(H5,11,12,13,14).
What are the key properties of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 319.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).