2-(dimethylamino)-1-phenylprop-2-ene-1-thione

C11H13NS — CID 88692044

IUPAC2-(dimethylamino)-1-phenylprop-2-ene-1-thione
SMILESC=C(C(=S)c1ccccc1)N(C)C
InChIInChI=1S/C11H13NS/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3
InChIKeyGGJOHHQNCXWEBH-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.48
Rot. Bonds3

About 2-(dimethylamino)-1-phenylprop-2-ene-1-thione

2-(dimethylamino)-1-phenylprop-2-ene-1-thione (PubChem CID 88692044) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(dimethylamino)-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name2-(dimethylamino)-1-phenylprop-2-ene-1-thione
PubChem CID88692044
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-(dimethylamino)-1-phenylprop-2-ene-1-thione
SMILESC=C(C(=S)c1ccccc1)N(C)C
InChIInChI=1S/C11H13NS/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3
InChIKeyGGJOHHQNCXWEBH-UHFFFAOYSA-N
XLogP2.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-phenylprop-2-ene-1-thione?
The IUPAC name of 2-(dimethylamino)-1-phenylprop-2-ene-1-thione (CID 88692044) is 2-(dimethylamino)-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 2-(dimethylamino)-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 2-(dimethylamino)-1-phenylprop-2-ene-1-thione is C=C(C(=S)c1ccccc1)N(C)C.
What is the InChIKey of 2-(dimethylamino)-1-phenylprop-2-ene-1-thione?
The InChIKey is GGJOHHQNCXWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3.
What are the key properties of 2-(dimethylamino)-1-phenylprop-2-ene-1-thione?
2-(dimethylamino)-1-phenylprop-2-ene-1-thione has a molecular weight of 191.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 88692044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).