ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate

C15H21N3O2S — CID 107877007

IUPACethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H21N3O2S/c1-2-20-15(19)18-9-7-17(8-10-18)11-12-5-3-4-6-13(12)14(16)21/h3-6H,2,7-11H2,1H3,(H2,16,21)
InChIKeyRJJZKKPLYRVKFB-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.59
Rot. Bonds4

About ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 107877007) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
PubChem CID107877007
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H21N3O2S/c1-2-20-15(19)18-9-7-17(8-10-18)11-12-5-3-4-6-13(12)14(16)21/h3-6H,2,7-11H2,1H3,(H2,16,21)
InChIKeyRJJZKKPLYRVKFB-UHFFFAOYSA-N
XLogP1.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[(4-acetylpiperazin-1-yl)methyl]benzohydrazide
CID 63569716
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate (CID 107877007) is ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccccc2C(N)=S)CC1.
What is the InChIKey of ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is RJJZKKPLYRVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-20-15(19)18-9-7-17(8-10-18)11-12-5-3-4-6-13(12)14(16)21/h3-6H,2,7-11H2,1H3,(H2,16,21).
What are the key properties of ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).