(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

C23H27N3O3S2 — CID 6122087

IUPAC(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-3-5-19(6-4-17)7-12-22(27)25-23(30)24-20-8-10-21(11-9-20)31(28,29)26-15-13-18(2)14-16-26/h3-12,18H,13-16H2,1-2H3,(H2,24,25,27,30)/b12-7+
InChIKeyZPWHBLLBLQSHJK-KPKJPENVSA-N
MW457.62 g/mol
LogP3.94
Rot. Bonds5

About (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (PubChem CID 6122087) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
PubChem CID6122087
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-3-5-19(6-4-17)7-12-22(27)25-23(30)24-20-8-10-21(11-9-20)31(28,29)26-15-13-18(2)14-16-26/h3-12,18H,13-16H2,1-2H3,(H2,24,25,27,30)/b12-7+
InChIKeyZPWHBLLBLQSHJK-KPKJPENVSA-N
XLogP3.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 5231124
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6308594
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514068
(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6083648
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55558522
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (CID 6122087) is (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The InChIKey is ZPWHBLLBLQSHJK-KPKJPENVSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-17-3-5-19(6-4-17)7-12-22(27)25-23(30)24-20-8-10-21(11-9-20)31(28,29)26-15-13-18(2)14-16-26/h3-12,18H,13-16H2,1-2H3,(H2,24,25,27,30)/b12-7+.
What are the key properties of (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide has a molecular weight of 457.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6122087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).