[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide

C24H26BrN3S — CID 10838005

IUPAC[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide
SMILESC=CC[NH2+]C(=S)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.[Br-]
InChIInChI=1S/C24H25N3S.BrH/c1-2-16-25-24(28)27-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)26-27)17-18-10-5-3-6-11-18;/h2-8,10-13,17,21,23H,1,9,14-16H2,(H,25,28);1H/b20-17+;/t21-,23-;/m1./s1
InChIKeyXCEUIGCHWCUEOQ-ZOMMLEEUSA-N
MW468.46 g/mol
LogP1.32
Rot. Bonds4

About [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide

[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide (PubChem CID 10838005) has the molecular formula C24H26BrN3S and a molecular weight of 468.46 g/mol. Its IUPAC name is [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide.

Molecular Properties

Compound Name[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide
PubChem CID10838005
Molecular FormulaC24H26BrN3S
Molecular Weight468.46 g/mol
Exact Mass467.10
IUPAC Name[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide
SMILESC=CC[NH2+]C(=S)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.[Br-]
InChIInChI=1S/C24H25N3S.BrH/c1-2-16-25-24(28)27-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)26-27)17-18-10-5-3-6-11-18;/h2-8,10-13,17,21,23H,1,9,14-16H2,(H,25,28);1H/b20-17+;/t21-,23-;/m1./s1
InChIKeyXCEUIGCHWCUEOQ-ZOMMLEEUSA-N
XLogP1.32
TPSA32.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 6379895
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837970
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837976
(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7066468
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 25333808
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide?
The IUPAC name of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide (CID 10838005) is [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide.
What is the SMILES notation for [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide?
The canonical SMILES for [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide is C=CC[NH2+]C(=S)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.[Br-].
What is the InChIKey of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide?
The InChIKey is XCEUIGCHWCUEOQ-ZOMMLEEUSA-N. The full InChI is InChI=1S/C24H25N3S.BrH/c1-2-16-25-24(28)27-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)26-27)17-18-10-5-3-6-11-18;/h2-8,10-13,17,21,23H,1,9,14-16H2,(H,25,28);1H/b20-17+;/t21-,23-;/m1./s1.
What are the key properties of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide?
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide has a molecular weight of 468.46 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide is sourced from PubChem (CID 10838005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).