(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C25H26N4O3S2 — CID 6211802

IUPAC(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C25H26N4O3S2/c1-28-15-17-29(18-16-28)34(31,32)22-12-10-21(11-13-22)26-25(33)27-24(30)14-9-20-7-4-6-19-5-2-3-8-23(19)20/h2-14H,15-18H2,1H3,(H2,26,27,30,33)/b14-9+
InChIKeyPTRNWGWUTKXHOH-NTEUORMPSA-N
MW494.64 g/mol
LogP3.30
Rot. Bonds5

About (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6211802) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6211802
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C25H26N4O3S2/c1-28-15-17-29(18-16-28)34(31,32)22-12-10-21(11-13-22)26-25(33)27-24(30)14-9-20-7-4-6-19-5-2-3-8-23(19)20/h2-14H,15-18H2,1H3,(H2,26,27,30,33)/b14-9+
InChIKeyPTRNWGWUTKXHOH-NTEUORMPSA-N
XLogP3.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide
CID 41483751
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6083648
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3314402
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805887
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6211802) is (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc4ccccc34)cc2)CC1.
What is the InChIKey of (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is PTRNWGWUTKXHOH-NTEUORMPSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-28-15-17-29(18-16-28)34(31,32)22-12-10-21(11-13-22)26-25(33)27-24(30)14-9-20-7-4-6-19-5-2-3-8-23(19)20/h2-14H,15-18H2,1H3,(H2,26,27,30,33)/b14-9+.
What are the key properties of (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 494.64 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6211802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).