2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine

C19H19N3O2S2 — CID 10738867

IUPAC2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
SMILESCc1cccc(C)c1/N=c1/sc(-c2ccc([N+](=O)[O-])cc2)c(N(C)C)s1
InChIInChI=1S/C19H19N3O2S2/c1-12-6-5-7-13(2)16(12)20-19-25-17(18(26-19)21(3)4)14-8-10-15(11-9-14)22(23)24/h5-11H,1-4H3/b20-19-
InChIKeyAIWOLLREJCRAOZ-VXPUYCOJSA-N
MW385.51 g/mol
LogP5.30
Rot. Bonds4

About 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine

2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine (PubChem CID 10738867) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
PubChem CID10738867
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
SMILESCc1cccc(C)c1/N=c1/sc(-c2ccc([N+](=O)[O-])cc2)c(N(C)C)s1
InChIInChI=1S/C19H19N3O2S2/c1-12-6-5-7-13(2)16(12)20-19-25-17(18(26-19)21(3)4)14-8-10-15(11-9-14)22(23)24/h5-11H,1-4H3/b20-19-
InChIKeyAIWOLLREJCRAOZ-VXPUYCOJSA-N
XLogP5.30
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
CID 10723711
2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
CID 10616936
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23967551
3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene
CID 135037493
N,N-dimethyl-N'-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]methanimidamide
CID 13443927
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N,N,3-trimethyl-5-nitrothiophen-2-amine
CID 102380908
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The IUPAC name of 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine (CID 10738867) is 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine.
What is the SMILES notation for 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The canonical SMILES for 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine is Cc1cccc(C)c1/N=c1/sc(-c2ccc([N+](=O)[O-])cc2)c(N(C)C)s1.
What is the InChIKey of 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The InChIKey is AIWOLLREJCRAOZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-12-6-5-7-13(2)16(12)20-19-25-17(18(26-19)21(3)4)14-8-10-15(11-9-14)22(23)24/h5-11H,1-4H3/b20-19-.
What are the key properties of 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine has a molecular weight of 385.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine is sourced from PubChem (CID 10738867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).