ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate

C15H21N3O3S — CID 3351841

IUPACethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-15(20)18-10-8-17(9-11-18)14(19)16-12-6-4-5-7-13(12)22-2/h4-7H,3,8-11H2,1-2H3,(H,16,19)
InChIKeyFCNCACQAJMMIGP-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.71
Rot. Bonds3

About ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate

ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 3351841) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
PubChem CID3351841
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-15(20)18-10-8-17(9-11-18)14(19)16-12-6-4-5-7-13(12)22-2/h4-7H,3,8-11H2,1-2H3,(H,16,19)
InChIKeyFCNCACQAJMMIGP-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
CID 9166348
ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8814953
N-(2-methylsulfanylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86987118
ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 4616185
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate (CID 3351841) is ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2ccccc2SC)CC1.
What is the InChIKey of ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is FCNCACQAJMMIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-15(20)18-10-8-17(9-11-18)14(19)16-12-6-4-5-7-13(12)22-2/h4-7H,3,8-11H2,1-2H3,(H,16,19).
What are the key properties of ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate?
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3351841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).