ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate

C19H25N3O5S2 — CID 3514068

IUPACethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H25N3O5S2/c1-3-27-18(24)9-8-17(23)21-19(28)20-15-4-6-16(7-5-15)29(25,26)22-12-10-14(2)11-13-22/h4-9,14H,3,10-13H2,1-2H3,(H2,20,21,23,28)
InChIKeySVVCSSYMIWVWBT-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.04
Rot. Bonds6

About ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3514068) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3514068
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Nameethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H25N3O5S2/c1-3-27-18(24)9-8-17(23)21-19(28)20-15-4-6-16(7-5-15)29(25,26)22-12-10-14(2)11-13-22/h4-9,14H,3,10-13H2,1-2H3,(H2,20,21,23,28)
InChIKeySVVCSSYMIWVWBT-UHFFFAOYSA-N
XLogP2.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6083648
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6308594
3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 5231124
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952216
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea
CID 17349490
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 3514068) is ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is SVVCSSYMIWVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-3-27-18(24)9-8-17(23)21-19(28)20-15-4-6-16(7-5-15)29(25,26)22-12-10-14(2)11-13-22/h4-9,14H,3,10-13H2,1-2H3,(H2,20,21,23,28).
What are the key properties of ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 439.56 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3514068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).