methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate

C21H23N3S — CID 89253762

IUPACmethyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
SMILES[H]/N=C(\SC)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23N3S/c1-13-4-8-16(9-5-13)20-17-11-10-15-7-6-14(2)12-18(15)19(17)23-24(20)21(22)25-3/h4-9,12,17,20,22H,10-11H2,1-3H3/b22-21-/t17-,20-/m1/s1
InChIKeyXWSBZQQOQRDTJJ-INLJBTSHSA-N
MW349.50 g/mol
LogP4.92
Rot. Bonds1

About methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate

methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate (PubChem CID 89253762) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
PubChem CID89253762
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Namemethyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
SMILES[H]/N=C(\SC)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23N3S/c1-13-4-8-16(9-5-13)20-17-11-10-15-7-6-14(2)12-18(15)19(17)23-24(20)21(22)25-3/h4-9,12,17,20,22H,10-11H2,1-3H3/b22-21-/t17-,20-/m1/s1
InChIKeyXWSBZQQOQRDTJJ-INLJBTSHSA-N
XLogP4.92
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The IUPAC name of methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate (CID 89253762) is methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate.
What is the SMILES notation for methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The canonical SMILES for methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate is [H]/N=C(\SC)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The InChIKey is XWSBZQQOQRDTJJ-INLJBTSHSA-N. The full InChI is InChI=1S/C21H23N3S/c1-13-4-8-16(9-5-13)20-17-11-10-15-7-6-14(2)12-18(15)19(17)23-24(20)21(22)25-3/h4-9,12,17,20,22H,10-11H2,1-3H3/b22-21-/t17-,20-/m1/s1.
What are the key properties of methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate has a molecular weight of 349.50 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate is sourced from PubChem (CID 89253762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).