1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea

C21H15ClN4O2S — CID 5140663

IUPAC1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)N=C2c3ccccc3CN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-15-5-9-17(10-6-15)25-13-14-3-1-2-4-19(14)20(25)24-21(29)23-16-7-11-18(12-8-16)26(27)28/h1-12H,13H2,(H,23,29)
InChIKeyCBIJKLNJMHKFRY-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.41
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea

1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea (PubChem CID 5140663) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea
PubChem CID5140663
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)N=C2c3ccccc3CN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-15-5-9-17(10-6-15)25-13-14-3-1-2-4-19(14)20(25)24-21(29)23-16-7-11-18(12-8-16)26(27)28/h1-12H,13H2,(H,23,29)
InChIKeyCBIJKLNJMHKFRY-UHFFFAOYSA-N
XLogP5.41
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea
CID 171977613
4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
CID 2328347
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea
CID 28775281
3,4-dichloro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
CID 54858216
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
CID 70381437
CID 70381437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea (CID 5140663) is 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)N=C2c3ccccc3CN2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea?
The InChIKey is CBIJKLNJMHKFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-15-5-9-17(10-6-15)25-13-14-3-1-2-4-19(14)20(25)24-21(29)23-16-7-11-18(12-8-16)26(27)28/h1-12H,13H2,(H,23,29).
What are the key properties of 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea?
1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea has a molecular weight of 422.90 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 5140663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).