2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione

C18H10Cl2N4O2S — CID 23906551

IUPAC2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESO=[N+]([O-])c1ccc(-c2cnc(=S)n3cc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1
InChIInChI=1S/C18H10Cl2N4O2S/c19-11-3-6-13(15(20)7-11)16-9-23-17(22-16)14(8-21-18(23)27)10-1-4-12(5-2-10)24(25)26/h1-9,22H
InChIKeyZCNREPMWAWHOQP-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.94
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione

2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (PubChem CID 23906551) has the molecular formula C18H10Cl2N4O2S and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
PubChem CID23906551
Molecular FormulaC18H10Cl2N4O2S
Molecular Weight417.28 g/mol
Exact Mass415.99
IUPAC Name2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESO=[N+]([O-])c1ccc(-c2cnc(=S)n3cc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1
InChIInChI=1S/C18H10Cl2N4O2S/c19-11-3-6-13(15(20)7-11)16-9-23-17(22-16)14(8-21-18(23)27)10-1-4-12(5-2-10)24(25)26/h1-9,22H
InChIKeyZCNREPMWAWHOQP-UHFFFAOYSA-N
XLogP5.94
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23988454
2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23762521
8-(4-chlorophenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23958761
2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
CID 21417787
3-(2,4-dichlorophenyl)-1-(4-nitrophenyl)benzo[f]quinoline
CID 44613757
N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine
CID 141085826
2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one
CID 3117023
6-(2,4-dichlorophenyl)-1H-pyrimidine-2-thione
CID 4773626
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione
CID 86630125

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The IUPAC name of 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (CID 23906551) is 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The canonical SMILES for 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is O=[N+]([O-])c1ccc(-c2cnc(=S)n3cc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The InChIKey is ZCNREPMWAWHOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4O2S/c19-11-3-6-13(15(20)7-11)16-9-23-17(22-16)14(8-21-18(23)27)10-1-4-12(5-2-10)24(25)26/h1-9,22H.
What are the key properties of 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione has a molecular weight of 417.28 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is sourced from PubChem (CID 23906551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).