N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride

C16H14ClN3O4S — CID 134917293

IUPACN-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride
SMILESCc1cc(C)c(S/C(Cl)=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14ClN3O4S/c1-9-6-10(2)15(11(3)7-9)25-16(17)18-13-5-4-12(19(21)22)8-14(13)20(23)24/h4-8H,1-3H3/b18-16+
InChIKeyZDCBGKYCJFCPDB-FBMGVBCBSA-N
MW379.83 g/mol
LogP5.45
Rot. Bonds4

About N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride

N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride (PubChem CID 134917293) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride
PubChem CID134917293
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride
SMILESCc1cc(C)c(S/C(Cl)=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14ClN3O4S/c1-9-6-10(2)15(11(3)7-9)25-16(17)18-13-5-4-12(19(21)22)8-14(13)20(23)24/h4-8H,1-3H3/b18-16+
InChIKeyZDCBGKYCJFCPDB-FBMGVBCBSA-N
XLogP5.45
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.83
LogP ≤ 55.45
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'}

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Related Compounds

2-(2,4-dinitrophenyl)iminopropanoic acid
CID 71372052
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
1,1-dichloro-N-(2-chloro-5-nitrophenyl)methanimine
CID 86632875
N'-(2,4-dinitrophenyl)methanimidamide
CID 89273511
2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene
CID 131880074
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
3-[(2,4-dinitrophenyl)diazenyl]-4,7-dimethyl-1H-indol-2-ol
CID 171982731
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene
CID 71389298
N-(2,4-dinitrophenyl)-1-methylpyridin-4-imine
CID 10869482

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride?
The IUPAC name of N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride (CID 134917293) is N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride.
What is the SMILES notation for N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride?
The canonical SMILES for N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride is Cc1cc(C)c(S/C(Cl)=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride?
The InChIKey is ZDCBGKYCJFCPDB-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-9-6-10(2)15(11(3)7-9)25-16(17)18-13-5-4-12(19(21)22)8-14(13)20(23)24/h4-8H,1-3H3/b18-16+.
What are the key properties of N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride?
N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride has a molecular weight of 379.83 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride is sourced from PubChem (CID 134917293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).