tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate

C18H25N3O3S — CID 75480976

IUPACtert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=S)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)19-16(25)20-15(22)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,20,22,25)
InChIKeyWLUBMKOKLNMDBV-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate

tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate (PubChem CID 75480976) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
PubChem CID75480976
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=S)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)19-16(25)20-15(22)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,20,22,25)
InChIKeyWLUBMKOKLNMDBV-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169078360
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
1-(1-benzoylpiperidin-4-yl)-3-cyclopropylthiourea
CID 92519828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate (CID 75480976) is tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=S)NC(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate?
The InChIKey is WLUBMKOKLNMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)19-16(25)20-15(22)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,20,22,25).
What are the key properties of tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate?
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate is sourced from PubChem (CID 75480976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).