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

C19H18ClN3S — CID 7195281

IUPAC(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESCNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl
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)/t15-,18-/m1/s1
InChIKeyJLXVIIHLNXSRMH-CRAIPNDOSA-N
MW355.89 g/mol
LogP4.17
Rot. Bonds1

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

(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (PubChem CID 7195281) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.

Molecular Properties

Compound Name(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
PubChem CID7195281
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC Name(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESCNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl
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)/t15-,18-/m1/s1
InChIKeyJLXVIIHLNXSRMH-CRAIPNDOSA-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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Related Compounds

[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
CID 7313728
[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-thiophen-2-ylmethanone
CID 7195341
[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone
CID 40736806
(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 5467467
(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 7195298
4-[3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzenesulfonamide
CID 118732331
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 7195357
(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
CID 5467466
methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 3766350
2-[3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
CID 23909376
(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 7195334

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The IUPAC name of (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (CID 7195281) is (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.
What is the SMILES notation for (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The canonical SMILES for (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is CNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl.
What is the InChIKey of (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The InChIKey is JLXVIIHLNXSRMH-CRAIPNDOSA-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)/t15-,18-/m1/s1.
What are the key properties of (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
(3S,3aS)-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 (3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is sourced from PubChem (CID 7195281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).