methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate

C19H19N3S — CID 3766350

IUPACmethyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
SMILES[H]/N=C(\SC)N1N=C2c3ccccc3CCC2C1c1ccccc1
InChIInChI=1S/C19H19N3S/c1-23-19(20)22-18(14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)17(16)21-22/h2-10,16,18,20H,11-12H2,1H3/b20-19-
InChIKeyIABBATFPHUIFJK-VXPUYCOJSA-N
MW321.45 g/mol
LogP4.31
Rot. Bonds1

About methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate

methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate (PubChem CID 3766350) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
PubChem CID3766350
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Namemethyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
SMILES[H]/N=C(\SC)N1N=C2c3ccccc3CCC2C1c1ccccc1
InChIInChI=1S/C19H19N3S/c1-23-19(20)22-18(14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)17(16)21-22/h2-10,16,18,20H,11-12H2,1H3/b20-19-
InChIKeyIABBATFPHUIFJK-VXPUYCOJSA-N
XLogP4.31
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 89253762
methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 68668747
(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
CID 5467466
(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 5467467
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 11840864
[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
CID 7313728
(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 7195281
2-[3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
CID 23909376
2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol
CID 7221513

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The IUPAC name of methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate (CID 3766350) is methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate.
What is the SMILES notation for methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The canonical SMILES for methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate is [H]/N=C(\SC)N1N=C2c3ccccc3CCC2C1c1ccccc1.
What is the InChIKey of methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The InChIKey is IABBATFPHUIFJK-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3S/c1-23-19(20)22-18(14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)17(16)21-22/h2-10,16,18,20H,11-12H2,1H3/b20-19-.
What are the key properties of methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate has a molecular weight of 321.45 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate is sourced from PubChem (CID 3766350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).