tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride

C17H24ClN3O3S — CID 45371218

IUPACtert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-17(2,3)23-16(22)20-11-9-19(10-12-20)15(24)18-14(21)13-7-5-4-6-8-13;/h4-8H,9-12H2,1-3H3,(H,18,21,24);1H
InChIKeyNWYFRCWPSXXYBI-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride

tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 45371218) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
PubChem CID45371218
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Nametert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-17(2,3)23-16(22)20-11-9-19(10-12-20)15(24)18-14(21)13-7-5-4-6-8-13;/h4-8H,9-12H2,1-3H3,(H,18,21,24);1H
InChIKeyNWYFRCWPSXXYBI-UHFFFAOYSA-N
XLogP2.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.68
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

tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169078360
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
4-phenyl-N-(piperidine-1-carbothioyl)benzamide
CID 932770
ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate
CID 778911
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride (CID 45371218) is tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is NWYFRCWPSXXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.ClH/c1-17(2,3)23-16(22)20-11-9-19(10-12-20)15(24)18-14(21)13-7-5-4-6-8-13;/h4-8H,9-12H2,1-3H3,(H,18,21,24);1H.
What are the key properties of tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride?
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 385.92 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45371218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).