1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide

C16H16N4S — CID 63752643

IUPAC1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc2ccccc2c1
InChIInChI=1S/C16H16N4S/c1-10-14(15(17)18)16(20(2)19-10)21-13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3,(H3,17,18)
InChIKeyFTKNWKYOVAXESW-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.32
Rot. Bonds3

About 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide

1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide (PubChem CID 63752643) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide
PubChem CID63752643
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc2ccccc2c1
InChIInChI=1S/C16H16N4S/c1-10-14(15(17)18)16(20(2)19-10)21-13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3,(H3,17,18)
InChIKeyFTKNWKYOVAXESW-UHFFFAOYSA-N
XLogP3.32
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 63752459
5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 55243296
1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
CID 63753138
1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazole-4-carboximidamide
CID 55243104
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboximidamide
CID 107750169
5-naphthalen-2-ylsulfanylpyridine-2-carboximidamide
CID 115490136
5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 63750570
2-naphthalen-2-ylsulfanylpyridine-4-carboximidamide
CID 43519184
5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63751375
5-fluoro-2-naphthalen-2-ylsulfanylbenzenecarboximidamide
CID 63669702
5-[(2-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82824514
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241539

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide?
The IUPAC name of 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide (CID 63752643) is 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide.
What is the SMILES notation for 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide?
The canonical SMILES for 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc2ccccc2c1.
What is the InChIKey of 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide?
The InChIKey is FTKNWKYOVAXESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-10-14(15(17)18)16(20(2)19-10)21-13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3,(H3,17,18).
What are the key properties of 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide?
1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide has a molecular weight of 296.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide is sourced from PubChem (CID 63752643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).