4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione

C9H12N2S2 — CID 89435411

IUPAC4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione
SMILESC/C=C(\C=C/NC)c1csc(=S)[nH]1
InChIInChI=1S/C9H12N2S2/c1-3-7(4-5-10-2)8-6-13-9(12)11-8/h3-6,10H,1-2H3,(H,11,12)/b5-4-,7-3+
InChIKeyRUXTZGMVVUOLHV-SBYNAHCQSA-N
MW212.34 g/mol
LogP2.94
Rot. Bonds3

About 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione

4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione (PubChem CID 89435411) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione
PubChem CID89435411
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione
SMILESC/C=C(\C=C/NC)c1csc(=S)[nH]1
InChIInChI=1S/C9H12N2S2/c1-3-7(4-5-10-2)8-6-13-9(12)11-8/h3-6,10H,1-2H3,(H,11,12)/b5-4-,7-3+
InChIKeyRUXTZGMVVUOLHV-SBYNAHCQSA-N
XLogP2.94
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione (CID 89435411) is 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione is C/C=C(\C=C/NC)c1csc(=S)[nH]1.
What is the InChIKey of 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione?
The InChIKey is RUXTZGMVVUOLHV-SBYNAHCQSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-3-7(4-5-10-2)8-6-13-9(12)11-8/h3-6,10H,1-2H3,(H,11,12)/b5-4-,7-3+.
What are the key properties of 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione?
4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione has a molecular weight of 212.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 89435411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).