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

C13H15NS2 — CID 171377192

IUPAC(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCC(C)C(=S)/C=C1\Sc2ccccc2N1C
InChIInChI=1S/C13H15NS2/c1-9(2)11(15)8-13-14(3)10-6-4-5-7-12(10)16-13/h4-9H,1-3H3/b13-8-
InChIKeyCYKDMUDOQWVEQC-JYRVWZFOSA-N
MW249.40 g/mol
LogP4.10
Rot. Bonds2

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

(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione (PubChem CID 171377192) has the molecular formula C13H15NS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione.

Molecular Properties

Compound Name(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
PubChem CID171377192
Molecular FormulaC13H15NS2
Molecular Weight249.40 g/mol
Exact Mass249.06
IUPAC Name(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCC(C)C(=S)/C=C1\Sc2ccccc2N1C
InChIInChI=1S/C13H15NS2/c1-9(2)11(15)8-13-14(3)10-6-4-5-7-12(10)16-13/h4-9H,1-3H3/b13-8-
InChIKeyCYKDMUDOQWVEQC-JYRVWZFOSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.10
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 (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The IUPAC name of (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione (CID 171377192) is (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione.
What is the SMILES notation for (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The canonical SMILES for (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione is CC(C)C(=S)/C=C1\Sc2ccccc2N1C.
What is the InChIKey of (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The InChIKey is CYKDMUDOQWVEQC-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H15NS2/c1-9(2)11(15)8-13-14(3)10-6-4-5-7-12(10)16-13/h4-9H,1-3H3/b13-8-.
What are the key properties of (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione has a molecular weight of 249.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione is sourced from PubChem (CID 171377192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).