ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate

C18H27N3O2S — CID 2193150

IUPACethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-3-5-6-15-7-9-16(10-8-15)19-17(24)20-11-13-21(14-12-20)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,24)
InChIKeyAIXLBYYCNAGIEU-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.50
Rot. Bonds5

About ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 2193150) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID2193150
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nameethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-3-5-6-15-7-9-16(10-8-15)19-17(24)20-11-13-21(14-12-20)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,24)
InChIKeyAIXLBYYCNAGIEU-UHFFFAOYSA-N
XLogP3.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate (CID 2193150) is ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate is CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is AIXLBYYCNAGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-5-6-15-7-9-16(10-8-15)19-17(24)20-11-13-21(14-12-20)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,24).
What are the key properties of ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 2193150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).