2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine

C15H19N3O2S2 — CID 10616936

IUPAC2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
SMILESCN(C)c1s/c(=N\C(C)(C)C)sc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O2S2/c1-15(2,3)16-14-21-12(13(22-14)17(4)5)10-6-8-11(9-7-10)18(19)20/h6-9H,1-5H3/b16-14-
InChIKeyVRNQBBANIKSEGD-PEZBUJJGSA-N
MW337.47 g/mol
LogP4.15
Rot. Bonds3

About 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine

2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine (PubChem CID 10616936) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine.

Molecular Properties

Compound Name2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
PubChem CID10616936
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
SMILESCN(C)c1s/c(=N\C(C)(C)C)sc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O2S2/c1-15(2,3)16-14-21-12(13(22-14)17(4)5)10-6-8-11(9-7-10)18(19)20/h6-9H,1-5H3/b16-14-
InChIKeyVRNQBBANIKSEGD-PEZBUJJGSA-N
XLogP4.15
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.15
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-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
CID 10738867
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine
CID 147109631
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
CID 161048800

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The IUPAC name of 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine (CID 10616936) is 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine.
What is the SMILES notation for 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The canonical SMILES for 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine is CN(C)c1s/c(=N\C(C)(C)C)sc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The InChIKey is VRNQBBANIKSEGD-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-15(2,3)16-14-21-12(13(22-14)17(4)5)10-6-8-11(9-7-10)18(19)20/h6-9H,1-5H3/b16-14-.
What are the key properties of 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine has a molecular weight of 337.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine is sourced from PubChem (CID 10616936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).