(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

C21H19Br2N3S — CID 40736967

IUPAC(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESNC(=S)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H19Br2N3S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27)/b15-12+/t18-,20-/m1/s1
InChIKeyLNVDFWSXWHQIFM-HRQWZESXSA-N
MW505.28 g/mol
LogP6.05
Rot. Bonds2

About (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (PubChem CID 40736967) has the molecular formula C21H19Br2N3S and a molecular weight of 505.28 g/mol. Its IUPAC name is (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.

Molecular Properties

Compound Name(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
PubChem CID40736967
Molecular FormulaC21H19Br2N3S
Molecular Weight505.28 g/mol
Exact Mass502.97
IUPAC Name(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESNC(=S)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H19Br2N3S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27)/b15-12+/t18-,20-/m1/s1
InChIKeyLNVDFWSXWHQIFM-HRQWZESXSA-N
XLogP6.05
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.28
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The IUPAC name of (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (CID 40736967) is (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.
What is the SMILES notation for (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The canonical SMILES for (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is NC(=S)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The InChIKey is LNVDFWSXWHQIFM-HRQWZESXSA-N. The full InChI is InChI=1S/C21H19Br2N3S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27)/b15-12+/t18-,20-/m1/s1.
What are the key properties of (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide has a molecular weight of 505.28 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is sourced from PubChem (CID 40736967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).