ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate

C15H21N3O2S — CID 886863

IUPACethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccccc2C)CC1
InChIInChI=1S/C15H21N3O2S/c1-3-20-15(19)18-10-8-17(9-11-18)14(21)16-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,16,21)
InChIKeyDHNZYKWBLZBKQF-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.47
Rot. Bonds2

About ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 886863) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID886863
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccccc2C)CC1
InChIInChI=1S/C15H21N3O2S/c1-3-20-15(19)18-10-8-17(9-11-18)14(21)16-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,16,21)
InChIKeyDHNZYKWBLZBKQF-UHFFFAOYSA-N
XLogP2.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 100567914
ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109106680
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate (CID 886863) is ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is DHNZYKWBLZBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-20-15(19)18-10-8-17(9-11-18)14(21)16-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,16,21).
What are the key properties of ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 886863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).