4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione

C16H23N3OS2 — CID 18922614

IUPAC4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione
SMILESCC(C)N(C)c1ccccc1CS(=O)C1=NC(C)(C)C(=S)N1
InChIInChI=1S/C16H23N3OS2/c1-11(2)19(5)13-9-7-6-8-12(13)10-22(20)15-17-14(21)16(3,4)18-15/h6-9,11H,10H2,1-5H3,(H,17,18,21)
InChIKeyRRXABHBWDVRSIK-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.85
Rot. Bonds4

About 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione

4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione (PubChem CID 18922614) has the molecular formula C16H23N3OS2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione.

Molecular Properties

Compound Name4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione
PubChem CID18922614
Molecular FormulaC16H23N3OS2
Molecular Weight337.51 g/mol
Exact Mass337.13
IUPAC Name4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione
SMILESCC(C)N(C)c1ccccc1CS(=O)C1=NC(C)(C)C(=S)N1
InChIInChI=1S/C16H23N3OS2/c1-11(2)19(5)13-9-7-6-8-12(13)10-22(20)15-17-14(21)16(3,4)18-15/h6-9,11H,10H2,1-5H3,(H,17,18,21)
InChIKeyRRXABHBWDVRSIK-UHFFFAOYSA-N
XLogP2.85
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione?
The IUPAC name of 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione (CID 18922614) is 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione.
What is the SMILES notation for 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione?
The canonical SMILES for 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione is CC(C)N(C)c1ccccc1CS(=O)C1=NC(C)(C)C(=S)N1.
What is the InChIKey of 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione?
The InChIKey is RRXABHBWDVRSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS2/c1-11(2)19(5)13-9-7-6-8-12(13)10-22(20)15-17-14(21)16(3,4)18-15/h6-9,11H,10H2,1-5H3,(H,17,18,21).
What are the key properties of 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione?
4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione has a molecular weight of 337.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[2-[methyl(propan-2-yl)amino]phenyl]methylsulfinyl]-1H-imidazole-5-thione is sourced from PubChem (CID 18922614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).