N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide

C19H12Br2N4O4S — CID 3368909

IUPACN,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide
SMILESO=[N+]([O-])c1ccc(SN(/C=N/c2ccc(Br)cc2)c2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12Br2N4O4S/c20-13-1-5-15(6-2-13)22-12-23(16-7-3-14(21)4-8-16)30-19-10-9-17(24(26)27)11-18(19)25(28)29/h1-12H/b22-12+
InChIKeyOGEOBOYMQTZLBQ-WSDLNYQXSA-N
MW552.20 g/mol
LogP6.90
Rot. Bonds7

About N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide

N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide (PubChem CID 3368909) has the molecular formula C19H12Br2N4O4S and a molecular weight of 552.20 g/mol. Its IUPAC name is N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide.

Molecular Properties

Compound NameN,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide
PubChem CID3368909
Molecular FormulaC19H12Br2N4O4S
Molecular Weight552.20 g/mol
Exact Mass549.89
IUPAC NameN,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide
SMILESO=[N+]([O-])c1ccc(SN(/C=N/c2ccc(Br)cc2)c2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12Br2N4O4S/c20-13-1-5-15(6-2-13)22-12-23(16-7-3-14(21)4-8-16)30-19-10-9-17(24(26)27)11-18(19)25(28)29/h1-12H/b22-12+
InChIKeyOGEOBOYMQTZLBQ-WSDLNYQXSA-N
XLogP6.90
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.20
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 4779477
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 3326846
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
N'-(2,4-dinitrophenyl)methanimidamide
CID 89273511
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
CID 13356213
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
4-[(2-chloro-5-nitrophenyl)methylideneamino]-N,N-dimethylaniline
CID 126104463
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide?
The IUPAC name of N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide (CID 3368909) is N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide.
What is the SMILES notation for N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide?
The canonical SMILES for N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide is O=[N+]([O-])c1ccc(SN(/C=N/c2ccc(Br)cc2)c2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide?
The InChIKey is OGEOBOYMQTZLBQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H12Br2N4O4S/c20-13-1-5-15(6-2-13)22-12-23(16-7-3-14(21)4-8-16)30-19-10-9-17(24(26)27)11-18(19)25(28)29/h1-12H/b22-12+.
What are the key properties of N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide?
N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide has a molecular weight of 552.20 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide is sourced from PubChem (CID 3368909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).