(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione

C11H12ClNS2 — CID 11821252

IUPAC(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione
SMILESCN/C(=C\C(=S)c1cccc(Cl)c1)SC
InChIInChI=1S/C11H12ClNS2/c1-13-11(15-2)7-10(14)8-4-3-5-9(12)6-8/h3-7,13H,1-2H3/b11-7+
InChIKeyKDZIDMOANUOSOK-YRNVUSSQSA-N
MW257.81 g/mol
LogP3.48
Rot. Bonds4

About (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione

(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione (PubChem CID 11821252) has the molecular formula C11H12ClNS2 and a molecular weight of 257.81 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione
PubChem CID11821252
Molecular FormulaC11H12ClNS2
Molecular Weight257.81 g/mol
Exact Mass257.01
IUPAC Name(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione
SMILESCN/C(=C\C(=S)c1cccc(Cl)c1)SC
InChIInChI=1S/C11H12ClNS2/c1-13-11(15-2)7-10(14)8-4-3-5-9(12)6-8/h3-7,13H,1-2H3/b11-7+
InChIKeyKDZIDMOANUOSOK-YRNVUSSQSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
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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Related Compounds

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CID 89040141
3-chloro-N-(methylcarbamoylcarbamothioyl)benzamide
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CID 7072253
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methyl 3-chlorobenzenecarboximidothioate;hydroiodide
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1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
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2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid
CID 170873580
3-chloro-N-(dimethylcarbamothioyl)benzamide
CID 2302012
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione
CID 11348532
3-(3-chlorophenyl)-N-methylbut-3-en-1-amine
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(5-chloro-2-fluorophenyl)-(3-chlorophenyl)methanone
CID 112694065

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione?
The IUPAC name of (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione (CID 11821252) is (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione?
The canonical SMILES for (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione is CN/C(=C\C(=S)c1cccc(Cl)c1)SC.
What is the InChIKey of (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione?
The InChIKey is KDZIDMOANUOSOK-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H12ClNS2/c1-13-11(15-2)7-10(14)8-4-3-5-9(12)6-8/h3-7,13H,1-2H3/b11-7+.
What are the key properties of (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione?
(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione has a molecular weight of 257.81 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione is sourced from PubChem (CID 11821252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).