4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione

C11H14N4O2S — CID 134985691

IUPAC4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione
SMILESCC1NC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C11H14N4O2S/c1-7-8(2)14(11(18)12-7)13-9-3-5-10(6-4-9)15(16)17/h3-8,13H,1-2H3,(H,12,18)
InChIKeyMMTPCIAXMLACLJ-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.89
Rot. Bonds3

About 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione

4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione (PubChem CID 134985691) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione
PubChem CID134985691
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione
SMILESCC1NC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C11H14N4O2S/c1-7-8(2)14(11(18)12-7)13-9-3-5-10(6-4-9)15(16)17/h3-8,13H,1-2H3,(H,12,18)
InChIKeyMMTPCIAXMLACLJ-UHFFFAOYSA-N
XLogP1.89
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
5,5-Diethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 100601299
1-Anilino-4,5-dimethylimidazolidine-2-thione
CID 44285891
1-(4-Nitroanilino)-3-prop-2-enylthiourea
CID 3837380
1-Anilino-imidazoline-2-thione
CID 129705939
1-Methyl-3-(3-nitroanilino)thiourea
CID 4688607
5,5-Dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 13258082
4-Methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione
CID 86038841
5-Methyl-1-(4-nitroanilino)-4-phenylimidazolidine-2-thione
CID 86038842
4,4-Dimethyl-5-methylidene-1-(4-nitroanilino)imidazolidin-2-one
CID 86038855
1-Anilinotetrahydrobenzimidazolin-2-thione
CID 129797111
4,4-Dimethyl-5-methylidene-1-(4-nitroanilino)imidazolidine-2-thione
CID 134924211

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione?
The IUPAC name of 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione (CID 134985691) is 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione.
What is the SMILES notation for 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione?
The canonical SMILES for 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione is CC1NC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1C.
What is the InChIKey of 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione?
The InChIKey is MMTPCIAXMLACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7-8(2)14(11(18)12-7)13-9-3-5-10(6-4-9)15(16)17/h3-8,13H,1-2H3,(H,12,18).
What are the key properties of 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione?
4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione has a molecular weight of 266.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(4-nitroanilino)imidazolidine-2-thione is sourced from PubChem (CID 134985691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).