(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

C27H25N3S — CID 6379895

IUPAC(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C2/C(=C\c3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C27H25N3S/c31-27(28-23-16-8-3-9-17-23)30-26(21-13-6-2-7-14-21)24-18-10-15-22(25(24)29-30)19-20-11-4-1-5-12-20/h1-9,11-14,16-17,19,24,26H,10,15,18H2,(H,28,31)/b22-19-
InChIKeyKZBAMOIOGRXNBO-QOCHGBHMSA-N
MW423.59 g/mol
LogP6.68
Rot. Bonds3

About (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (PubChem CID 6379895) has the molecular formula C27H25N3S and a molecular weight of 423.59 g/mol. Its IUPAC name is (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.

Molecular Properties

Compound Name(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
PubChem CID6379895
Molecular FormulaC27H25N3S
Molecular Weight423.59 g/mol
Exact Mass423.18
IUPAC Name(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C2/C(=C\c3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C27H25N3S/c31-27(28-23-16-8-3-9-17-23)30-26(21-13-6-2-7-14-21)24-18-10-15-22(25(24)29-30)19-20-11-4-1-5-12-20/h1-9,11-14,16-17,19,24,26H,10,15,18H2,(H,28,31)/b22-19-
InChIKeyKZBAMOIOGRXNBO-QOCHGBHMSA-N
XLogP6.68
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 25333808
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
(7Z)-7-benzylidene-N-(3,4-dichlorophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 6260537
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]-prop-2-enylazanium bromide
CID 10838005
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7066468
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
4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
CID 93017046

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The IUPAC name of (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (CID 6379895) is (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.
What is the SMILES notation for (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The canonical SMILES for (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is S=C(Nc1ccccc1)N1N=C2/C(=C\c3ccccc3)CCCC2C1c1ccccc1.
What is the InChIKey of (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The InChIKey is KZBAMOIOGRXNBO-QOCHGBHMSA-N. The full InChI is InChI=1S/C27H25N3S/c31-27(28-23-16-8-3-9-17-23)30-26(21-13-6-2-7-14-21)24-18-10-15-22(25(24)29-30)19-20-11-4-1-5-12-20/h1-9,11-14,16-17,19,24,26H,10,15,18H2,(H,28,31)/b22-19-.
What are the key properties of (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide has a molecular weight of 423.59 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is sourced from PubChem (CID 6379895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).