(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione

C11H11Cl2NS — CID 134110710

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione
SMILESCN(C)/C=C/C(=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NS/c1-14(2)6-5-11(15)9-4-3-8(12)7-10(9)13/h3-7H,1-2H3/b6-5+
InChIKeyKQWUCQGIXVQZTG-AATRIKPKSA-N
MW260.19 g/mol
LogP3.79
Rot. Bonds3

About (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione

(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione (PubChem CID 134110710) has the molecular formula C11H11Cl2NS and a molecular weight of 260.19 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione
PubChem CID134110710
Molecular FormulaC11H11Cl2NS
Molecular Weight260.19 g/mol
Exact Mass259.00
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione
SMILESCN(C)/C=C/C(=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NS/c1-14(2)6-5-11(15)9-4-3-8(12)7-10(9)13/h3-7H,1-2H3/b6-5+
InChIKeyKQWUCQGIXVQZTG-AATRIKPKSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.79
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'}

Analyze (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione with MolForge

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Related Compounds

1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 127255917
(E)-2-(2,4-dichlorophenyl)prop-1-en-1-amine
CID 163539195
(Z)-3-(dimethylamino)-1-(4-methylphenyl)prop-2-ene-1-thione
CID 134891502
1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(dimethylamino)prop-2-en-1-one
CID 1481405
(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(dimethylamino)prop-2-en-1-one
CID 1481406
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
N-[(2,4-dichlorobenzoyl)amino]carbamodithioate
CID 135747047
(2,5-dichlorobenzoyl)-methylcarbamic acid
CID 21444917
2,4-dichloro-N-(2-chloroethyl)-N-methylbenzamide
CID 63391248

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione (CID 134110710) is (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione is CN(C)/C=C/C(=S)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione?
The InChIKey is KQWUCQGIXVQZTG-AATRIKPKSA-N. The full InChI is InChI=1S/C11H11Cl2NS/c1-14(2)6-5-11(15)9-4-3-8(12)7-10(9)13/h3-7H,1-2H3/b6-5+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione?
(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione has a molecular weight of 260.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione is sourced from PubChem (CID 134110710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).