methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C24H31ClN4O3S2 — CID 19655060

IUPACmethyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C24H31ClN4O3S2/c1-6-27(7-2)22(30)20-16(4)19(23(31)32-5)21(34-20)26-24(33)29-12-10-28(11-13-29)18-14-17(25)9-8-15(18)3/h8-9,14H,6-7,10-13H2,1-5H3,(H,26,33)
InChIKeyZSTGYXHCEJSOIJ-UHFFFAOYSA-N
MW523.12 g/mol
LogP4.81
Rot. Bonds6

About methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19655060) has the molecular formula C24H31ClN4O3S2 and a molecular weight of 523.12 g/mol. Its IUPAC name is methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19655060
Molecular FormulaC24H31ClN4O3S2
Molecular Weight523.12 g/mol
Exact Mass522.15
IUPAC Namemethyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C24H31ClN4O3S2/c1-6-27(7-2)22(30)20-16(4)19(23(31)32-5)21(34-20)26-24(33)29-12-10-28(11-13-29)18-14-17(25)9-8-15(18)3/h8-9,14H,6-7,10-13H2,1-5H3,(H,26,33)
InChIKeyZSTGYXHCEJSOIJ-UHFFFAOYSA-N
XLogP4.81
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.12
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 26864304
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19678194
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19655060) is methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ZSTGYXHCEJSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3S2/c1-6-27(7-2)22(30)20-16(4)19(23(31)32-5)21(34-20)26-24(33)29-12-10-28(11-13-29)18-14-17(25)9-8-15(18)3/h8-9,14H,6-7,10-13H2,1-5H3,(H,26,33).
What are the key properties of methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 523.12 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19655060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).