(E)-4-(dimethylamino)but-3-ene-2-thione

C6H11NS — CID 15179161

IUPAC(E)-4-(dimethylamino)but-3-ene-2-thione
SMILESCC(=S)/C=C/N(C)C
InChIInChI=1S/C6H11NS/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+
InChIKeyDTJYPJDBOBAAEX-SNAWJCMRSA-N
MW129.23 g/mol
LogP1.45
Rot. Bonds2

About (E)-4-(dimethylamino)but-3-ene-2-thione

(E)-4-(dimethylamino)but-3-ene-2-thione (PubChem CID 15179161) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-3-ene-2-thione.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-3-ene-2-thione
PubChem CID15179161
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name(E)-4-(dimethylamino)but-3-ene-2-thione
SMILESCC(=S)/C=C/N(C)C
InChIInChI=1S/C6H11NS/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+
InChIKeyDTJYPJDBOBAAEX-SNAWJCMRSA-N
XLogP1.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methylpyridine-4(1H)-thione
CID 522324
(2E)-3-(dimethylamino)prop-2-enethial
CID 638321
1-(2-Fluoroethyl)pyridine-4-thione
CID 14125537
4(1H)-Pyridinethione, 1-(2-propenyl)-
CID 11094811
(E)-1-(dimethylamino)but-1-ene-1-thiolate
CID 134875713
1-Methyl-4(1H)-pyridinethione
CID 139058419
2-Fluoro-1-methylpyridine-4-thione
CID 9812800
3-Fluoro-1-methylpyridine-4-thione
CID 9898855
1-Ethyl-2-fluoropyridine-4-thione
CID 9898893
1-Ethyl-3-fluoropyridine-4-thione
CID 9898894
2,3-Difluoro-1-methylpyridine-4-thione
CID 9942223
1-Tert-butylpyridine-4-thione
CID 15398704

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-3-ene-2-thione?
The IUPAC name of (E)-4-(dimethylamino)but-3-ene-2-thione (CID 15179161) is (E)-4-(dimethylamino)but-3-ene-2-thione.
What is the SMILES notation for (E)-4-(dimethylamino)but-3-ene-2-thione?
The canonical SMILES for (E)-4-(dimethylamino)but-3-ene-2-thione is CC(=S)/C=C/N(C)C.
What is the InChIKey of (E)-4-(dimethylamino)but-3-ene-2-thione?
The InChIKey is DTJYPJDBOBAAEX-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H11NS/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)but-3-ene-2-thione?
(E)-4-(dimethylamino)but-3-ene-2-thione has a molecular weight of 129.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-3-ene-2-thione is sourced from PubChem (CID 15179161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).