8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione

C18H10Cl2N4O2S — CID 23988454

IUPAC8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESO=[N+]([O-])c1cccc(-c2cn3c(=S)ncc(-c4ccc(Cl)cc4Cl)c3[nH]2)c1
InChIInChI=1S/C18H10Cl2N4O2S/c19-11-4-5-13(15(20)7-11)14-8-21-18(27)23-9-16(22-17(14)23)10-2-1-3-12(6-10)24(25)26/h1-9,22H
InChIKeyQWDHOFDAXIZIIB-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.94
Rot. Bonds3

About 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione

8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (PubChem CID 23988454) has the molecular formula C18H10Cl2N4O2S and a molecular weight of 417.28 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
PubChem CID23988454
Molecular FormulaC18H10Cl2N4O2S
Molecular Weight417.28 g/mol
Exact Mass415.99
IUPAC Name8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESO=[N+]([O-])c1cccc(-c2cn3c(=S)ncc(-c4ccc(Cl)cc4Cl)c3[nH]2)c1
InChIInChI=1S/C18H10Cl2N4O2S/c19-11-4-5-13(15(20)7-11)14-8-21-18(27)23-9-16(22-17(14)23)10-2-1-3-12(6-10)24(25)26/h1-9,22H
InChIKeyQWDHOFDAXIZIIB-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

2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23906551
8-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23770960
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
4-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1-phenylimidazole
CID 45029220
2-chloro-5-(3-nitrophenyl)pyridine-4-carboxylic acid
CID 53223280
2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
CID 21417787
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827
6-(3-nitrophenyl)-7H-imidazo[1,2-a]pyrazin-8-one
CID 70057334
6-(2-chloro-4-fluorophenyl)-9-(3-nitrophenyl)imidazo[1,2-a][1,8]naphthyridine
CID 134811819
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
CID 173315914
4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 3570760

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The IUPAC name of 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (CID 23988454) is 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.
What is the SMILES notation for 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The canonical SMILES for 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is O=[N+]([O-])c1cccc(-c2cn3c(=S)ncc(-c4ccc(Cl)cc4Cl)c3[nH]2)c1.
What is the InChIKey of 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The InChIKey is QWDHOFDAXIZIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4O2S/c19-11-4-5-13(15(20)7-11)14-8-21-18(27)23-9-16(22-17(14)23)10-2-1-3-12(6-10)24(25)26/h1-9,22H.
What are the key properties of 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
8-(2,4-dichlorophenyl)-2-(3-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 8-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is sourced from PubChem (CID 23988454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).