(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

C21H19F2N3S — CID 51416205

IUPAC(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESNC(=S)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H19F2N3S/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+/m0/s1
InChIKeyYQWXSPMWCMMZSR-JFCPHNPSSA-N
MW383.47 g/mol
LogP4.80
Rot. Bonds2

About (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (PubChem CID 51416205) has the molecular formula C21H19F2N3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.

Molecular Properties

Compound Name(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
PubChem CID51416205
Molecular FormulaC21H19F2N3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESNC(=S)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H19F2N3S/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+/m0/s1
InChIKeyYQWXSPMWCMMZSR-JFCPHNPSSA-N
XLogP4.80
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.80
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

(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
(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 15317888
4-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 6377277
4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 92885420
[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
CID 6012243
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
CID 23989494
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 51439960
[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 7279232
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 75409490

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The IUPAC name of (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (CID 51416205) is (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.
What is the SMILES notation for (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The canonical SMILES for (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is NC(=S)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The InChIKey is YQWXSPMWCMMZSR-JFCPHNPSSA-N. The full InChI is InChI=1S/C21H19F2N3S/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+/m0/s1.
What are the key properties of (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide has a molecular weight of 383.47 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is sourced from PubChem (CID 51416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).