(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide

C21H19N5O4S — CID 2303457

IUPAC(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide
SMILESNC(=S)N1NC2=C(CCC/C2=C\c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N5O4S/c22-21(31)24-20(14-6-10-17(11-7-14)26(29)30)18-3-1-2-15(19(18)23-24)12-13-4-8-16(9-5-13)25(27)28/h4-12,20,23H,1-3H2,(H2,22,31)/b15-12+/t20-/m1/s1
InChIKeyRQJDPEVHFGGTPE-IZLCOFNUSA-N
MW437.48 g/mol
LogP4.13
Rot. Bonds4

About (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide

(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide (PubChem CID 2303457) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide.

Molecular Properties

Compound Name(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide
PubChem CID2303457
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide
SMILESNC(=S)N1NC2=C(CCC/C2=C\c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N5O4S/c22-21(31)24-20(14-6-10-17(11-7-14)26(29)30)18-3-1-2-15(19(18)23-24)12-13-4-8-16(9-5-13)25(27)28/h4-12,20,23H,1-3H2,(H2,22,31)/b15-12+/t20-/m1/s1
InChIKeyRQJDPEVHFGGTPE-IZLCOFNUSA-N
XLogP4.13
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid
CID 2337829
N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide
CID 2373810
diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 5091273
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
CID 7040673
(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98420812
(2E,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408786
(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135726710
(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
CID 98370182
(3S,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
CID 98370180
(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 129438931

Frequently Asked Questions

What is the IUPAC name of (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide?
The IUPAC name of (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide (CID 2303457) is (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide.
What is the SMILES notation for (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide?
The canonical SMILES for (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide is NC(=S)N1NC2=C(CCC/C2=C\c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide?
The InChIKey is RQJDPEVHFGGTPE-IZLCOFNUSA-N. The full InChI is InChI=1S/C21H19N5O4S/c22-21(31)24-20(14-6-10-17(11-7-14)26(29)30)18-3-1-2-15(19(18)23-24)12-13-4-8-16(9-5-13)25(27)28/h4-12,20,23H,1-3H2,(H2,22,31)/b15-12+/t20-/m1/s1.
What are the key properties of (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide?
(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide has a molecular weight of 437.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide is sourced from PubChem (CID 2303457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).