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

C27H23Cl2N3S — CID 25333808

IUPAC(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H23Cl2N3S/c28-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)31-32(26(24)19-11-15-22(29)16-12-19)27(33)30-23-6-2-1-3-7-23/h1-3,6-7,9-17,24,26H,4-5,8H2,(H,30,33)/b20-17+/t24-,26-/m1/s1
InChIKeySYYDJKMBCPYRHT-INYGDSQJSA-N
MW492.48 g/mol
LogP7.99
Rot. Bonds3

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

(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (PubChem CID 25333808) has the molecular formula C27H23Cl2N3S and a molecular weight of 492.48 g/mol. Its IUPAC name is (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.

Molecular Properties

Compound Name(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
PubChem CID25333808
Molecular FormulaC27H23Cl2N3S
Molecular Weight492.48 g/mol
Exact Mass491.10
IUPAC Name(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H23Cl2N3S/c28-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)31-32(26(24)19-11-15-22(29)16-12-19)27(33)30-23-6-2-1-3-7-23/h1-3,6-7,9-17,24,26H,4-5,8H2,(H,30,33)/b20-17+/t24-,26-/m1/s1
InChIKeySYYDJKMBCPYRHT-INYGDSQJSA-N
XLogP7.99
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 57.99
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

(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 6379895
(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 6381645
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 92979013
[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857241
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857242
(E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26857296
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
(7Z)-7-benzylidene-N-(3,4-dichlorophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 6260537
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone
CID 40733184
(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 7640479
(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 40736967

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The IUPAC name of (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (CID 25333808) is (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.
What is the SMILES notation for (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The canonical SMILES for (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is S=C(Nc1ccccc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The InChIKey is SYYDJKMBCPYRHT-INYGDSQJSA-N. The full InChI is InChI=1S/C27H23Cl2N3S/c28-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)31-32(26(24)19-11-15-22(29)16-12-19)27(33)30-23-6-2-1-3-7-23/h1-3,6-7,9-17,24,26H,4-5,8H2,(H,30,33)/b20-17+/t24-,26-/m1/s1.
What are the key properties of (3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide has a molecular weight of 492.48 g/mol, XLogP of 7.99, 3 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-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is sourced from PubChem (CID 25333808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).