7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

C19H19N3OS — CID 139229387

IUPAC7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESCOc1ccc2c(c1)CCC1=C2NN(C(N)=S)C1c1ccccc1
InChIInChI=1S/C19H19N3OS/c1-23-14-8-10-15-13(11-14)7-9-16-17(15)21-22(19(20)24)18(16)12-5-3-2-4-6-12/h2-6,8,10-11,18,21H,7,9H2,1H3,(H2,20,24)
InChIKeyWTUPTJLDHAKOAG-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.16
Rot. Bonds2

About 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (PubChem CID 139229387) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.

Molecular Properties

Compound Name7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
PubChem CID139229387
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESCOc1ccc2c(c1)CCC1=C2NN(C(N)=S)C1c1ccccc1
InChIInChI=1S/C19H19N3OS/c1-23-14-8-10-15-13(11-14)7-9-16-17(15)21-22(19(20)24)18(16)12-5-3-2-4-6-12/h2-6,8,10-11,18,21H,7,9H2,1H3,(H2,20,24)
InChIKeyWTUPTJLDHAKOAG-UHFFFAOYSA-N
XLogP3.16
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzo[g]indazole-1-carbothioamide
CID 139229410
4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 3422102
(4R)-4-(3-iodophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351095
(4R)-8-methoxy-3,3-dimethyl-4-phenyl-5,6-dihydro-4H-benzo[h]chromen-2-one
CID 7056752
7-methoxy-4,5-dihydro-1H-benzo[g]indole
CID 10535996
6-methoxy-1-phenyl-3,4-dihydro-1H-naphthalen-2-one
CID 10243928
7-methoxy-2-phenyl-4,5-dihydrobenzo[g]indazole
CID 11608814
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
4-(4-imidazol-1-ylphenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 177313835
(2E)-2-(5-methoxy-2,3-dihydroinden-1-ylidene)acetamide
CID 10888983
5-methoxy-1-phenyl-1,3-dihydroinden-2-one
CID 14640420
(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
CID 118001155

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The IUPAC name of 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (CID 139229387) is 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.
What is the SMILES notation for 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The canonical SMILES for 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is COc1ccc2c(c1)CCC1=C2NN(C(N)=S)C1c1ccccc1.
What is the InChIKey of 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The InChIKey is WTUPTJLDHAKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-23-14-8-10-15-13(11-14)7-9-16-17(15)21-22(19(20)24)18(16)12-5-3-2-4-6-12/h2-6,8,10-11,18,21H,7,9H2,1H3,(H2,20,24).
What are the key properties of 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide has a molecular weight of 337.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-phenyl-1,3,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is sourced from PubChem (CID 139229387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).