(1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione

C14H17NS2 — CID 727481

IUPAC(1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCN1/C(=C/C(=S)C(C)(C)C)Sc2ccccc21
InChIInChI=1S/C14H17NS2/c1-14(2,3)12(16)9-13-15(4)10-7-5-6-8-11(10)17-13/h5-9H,1-4H3/b13-9-
InChIKeyQOKBRXCORWKOQS-LCYFTJDESA-N
MW263.43 g/mol
LogP4.49
Rot. Bonds1

About (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione

(1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione (PubChem CID 727481) has the molecular formula C14H17NS2 and a molecular weight of 263.43 g/mol. Its IUPAC name is (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione.

Molecular Properties

Compound Name(1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
PubChem CID727481
Molecular FormulaC14H17NS2
Molecular Weight263.43 g/mol
Exact Mass263.08
IUPAC Name(1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCN1/C(=C/C(=S)C(C)(C)C)Sc2ccccc21
InChIInChI=1S/C14H17NS2/c1-14(2,3)12(16)9-13-15(4)10-7-5-6-8-11(10)17-13/h5-9H,1-4H3/b13-9-
InChIKeyQOKBRXCORWKOQS-LCYFTJDESA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.49
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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Related Compounds

3-Methylbenzothiazole-2(3H)-thione
CID 75264
3-Hydroxymethyl-1,3-benzothiazole-2-thione
CID 854167
3-methylbenzothiazol-2(3H)-one hydrazone
CID 14319
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
3-Methyl-2-benzothiazolone hydrazone
CID 5782694
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007
3-methylbenzothiazole-2(3H)-selone
CID 76030
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
sodium 3-[2-(2-thioxobutylidene)-1,3-benzothiazol-3(2H)-yl]-1-propanesulfonate
CID 23701559

Frequently Asked Questions

What is the IUPAC name of (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The IUPAC name of (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione (CID 727481) is (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione.
What is the SMILES notation for (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The canonical SMILES for (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione is CN1/C(=C/C(=S)C(C)(C)C)Sc2ccccc21.
What is the InChIKey of (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The InChIKey is QOKBRXCORWKOQS-LCYFTJDESA-N. The full InChI is InChI=1S/C14H17NS2/c1-14(2,3)12(16)9-13-15(4)10-7-5-6-8-11(10)17-13/h5-9H,1-4H3/b13-9-.
What are the key properties of (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
(1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione has a molecular weight of 263.43 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3,3-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione is sourced from PubChem (CID 727481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).