3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

C19H18ClN3S — CID 2816153

IUPAC3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESCNC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1Cl
InChIInChI=1S/C19H18ClN3S/c1-21-19(24)23-18(14-8-4-5-9-16(14)20)15-11-10-12-6-2-3-7-13(12)17(15)22-23/h2-9,15,18H,10-11H2,1H3,(H,21,24)
InChIKeyJLXVIIHLNXSRMH-UHFFFAOYSA-N
MW355.89 g/mol
LogP4.17
Rot. Bonds1

About 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (PubChem CID 2816153) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
PubChem CID2816153
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC Name3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESCNC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1Cl
InChIInChI=1S/C19H18ClN3S/c1-21-19(24)23-18(14-8-4-5-9-16(14)20)15-11-10-12-6-2-3-7-13(12)17(15)22-23/h2-9,15,18H,10-11H2,1H3,(H,21,24)
InChIKeyJLXVIIHLNXSRMH-UHFFFAOYSA-N
XLogP4.17
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The IUPAC name of 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (CID 2816153) is 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is CNC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The InChIKey is JLXVIIHLNXSRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3S/c1-21-19(24)23-18(14-8-4-5-9-16(14)20)15-11-10-12-6-2-3-7-13(12)17(15)22-23/h2-9,15,18H,10-11H2,1H3,(H,21,24).
What are the key properties of 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide has a molecular weight of 355.89 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is sourced from PubChem (CID 2816153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).