N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine

C19H15BrN4O2S — CID 126117687

IUPACN-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
SMILESCc1cc(C)nc(Sc2ccc(/C=N/c3cccc(Br)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H15BrN4O2S/c1-12-8-13(2)23-19(22-12)27-18-7-6-14(9-17(18)24(25)26)11-21-16-5-3-4-15(20)10-16/h3-11H,1-2H3/b21-11+
InChIKeyACZXQIUGBGAMFC-SRZZPIQSSA-N
MW443.33 g/mol
LogP5.67
Rot. Bonds5

About N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine

N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine (PubChem CID 126117687) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
PubChem CID126117687
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC NameN-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
SMILESCc1cc(C)nc(Sc2ccc(/C=N/c3cccc(Br)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H15BrN4O2S/c1-12-8-13(2)23-19(22-12)27-18-7-6-14(9-17(18)24(25)26)11-21-16-5-3-4-15(20)10-16/h3-11H,1-2H3/b21-11+
InChIKeyACZXQIUGBGAMFC-SRZZPIQSSA-N
XLogP5.67
TPSA81.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
N-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 126077274
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
CID 63801892
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599
3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol
CID 23851123
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598
N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126137657

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine?
The IUPAC name of N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine (CID 126117687) is N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine.
What is the SMILES notation for N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine?
The canonical SMILES for N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine is Cc1cc(C)nc(Sc2ccc(/C=N/c3cccc(Br)c3)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine?
The InChIKey is ACZXQIUGBGAMFC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-12-8-13(2)23-19(22-12)27-18-7-6-14(9-17(18)24(25)26)11-21-16-5-3-4-15(20)10-16/h3-11H,1-2H3/b21-11+.
What are the key properties of N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine?
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine has a molecular weight of 443.33 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine is sourced from PubChem (CID 126117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).