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

C11H11NS2 — CID 721517

IUPAC(1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione
SMILESCC(=S)/C=C1\Sc2ccccc2N1C
InChIInChI=1S/C11H11NS2/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11/h3-7H,1-2H3/b11-7-
InChIKeyRJGXJDGXQRPPDM-XFFZJAGNSA-N
MW221.35 g/mol
LogP3.46
Rot. Bonds1

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

(1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione (PubChem CID 721517) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione.

Molecular Properties

Compound Name(1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione
PubChem CID721517
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name(1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione
SMILESCC(=S)/C=C1\Sc2ccccc2N1C
InChIInChI=1S/C11H11NS2/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11/h3-7H,1-2H3/b11-7-
InChIKeyRJGXJDGXQRPPDM-XFFZJAGNSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.46
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)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione?
The IUPAC name of (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione (CID 721517) is (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione.
What is the SMILES notation for (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione?
The canonical SMILES for (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione is CC(=S)/C=C1\Sc2ccccc2N1C.
What is the InChIKey of (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione?
The InChIKey is RJGXJDGXQRPPDM-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H11NS2/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11/h3-7H,1-2H3/b11-7-.
What are the key properties of (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione?
(1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione has a molecular weight of 221.35 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propane-2-thione is sourced from PubChem (CID 721517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).