(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione

C15H19NS2 — CID 733199

IUPAC(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
SMILESCN1/C(=C\C(=S)CC(C)(C)C)Sc2ccccc21
InChIInChI=1S/C15H19NS2/c1-15(2,3)10-11(17)9-14-16(4)12-7-5-6-8-13(12)18-14/h5-9H,10H2,1-4H3/b14-9+
InChIKeyXUKPPXYMDUDPPY-NTEUORMPSA-N
MW277.46 g/mol
LogP4.88
Rot. Bonds2

About (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione

(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione (PubChem CID 733199) has the molecular formula C15H19NS2 and a molecular weight of 277.46 g/mol. Its IUPAC name is (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione.

Molecular Properties

Compound Name(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
PubChem CID733199
Molecular FormulaC15H19NS2
Molecular Weight277.46 g/mol
Exact Mass277.10
IUPAC Name(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
SMILESCN1/C(=C\C(=S)CC(C)(C)C)Sc2ccccc21
InChIInChI=1S/C15H19NS2/c1-15(2,3)10-11(17)9-14-16(4)12-7-5-6-8-13(12)18-14/h5-9H,10H2,1-4H3/b14-9+
InChIKeyXUKPPXYMDUDPPY-NTEUORMPSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione?
The IUPAC name of (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione (CID 733199) is (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione.
What is the SMILES notation for (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione?
The canonical SMILES for (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione is CN1/C(=C\C(=S)CC(C)(C)C)Sc2ccccc21.
What is the InChIKey of (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione?
The InChIKey is XUKPPXYMDUDPPY-NTEUORMPSA-N. The full InChI is InChI=1S/C15H19NS2/c1-15(2,3)10-11(17)9-14-16(4)12-7-5-6-8-13(12)18-14/h5-9H,10H2,1-4H3/b14-9+.
What are the key properties of (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione?
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione has a molecular weight of 277.46 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione is sourced from PubChem (CID 733199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).