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

C19H13ClN4O2S — CID 23762521

IUPAC2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESCc1c(Cl)cccc1-c1cn2c(=S)ncc(-c3ccc([N+](=O)[O-])cc3)c2[nH]1
InChIInChI=1S/C19H13ClN4O2S/c1-11-14(3-2-4-16(11)20)17-10-23-18(22-17)15(9-21-19(23)27)12-5-7-13(8-6-12)24(25)26/h2-10,22H,1H3
InChIKeyXMXIMQLPSJTIMK-UHFFFAOYSA-N
MW396.86 g/mol
LogP5.60
Rot. Bonds3

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

2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (PubChem CID 23762521) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
PubChem CID23762521
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC Name2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESCc1c(Cl)cccc1-c1cn2c(=S)ncc(-c3ccc([N+](=O)[O-])cc3)c2[nH]1
InChIInChI=1S/C19H13ClN4O2S/c1-11-14(3-2-4-16(11)20)17-10-23-18(22-17)15(9-21-19(23)27)12-5-7-13(8-6-12)24(25)26/h2-10,22H,1H3
InChIKeyXMXIMQLPSJTIMK-UHFFFAOYSA-N
XLogP5.60
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 55.60
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-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23988454
8-(4-chlorophenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23958761
1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
CID 784675
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
3-nitro-8-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 23316954
CID 89217409
CID 89217409
1-chloro-2-methyl-3-(4-methylphenyl)benzene
CID 164892944
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
2-(2,6-dichlorophenyl)-5-(4-nitrophenyl)-1,3-thiazole
CID 21100331
ethane;4-(4-nitrophenyl)-1H-benzimidazole
CID 142402011
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4737321

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (CID 23762521) is 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is Cc1c(Cl)cccc1-c1cn2c(=S)ncc(-c3ccc([N+](=O)[O-])cc3)c2[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The InChIKey is XMXIMQLPSJTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c1-11-14(3-2-4-16(11)20)17-10-23-18(22-17)15(9-21-19(23)27)12-5-7-13(8-6-12)24(25)26/h2-10,22H,1H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione has a molecular weight of 396.86 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is sourced from PubChem (CID 23762521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).