tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane

C23H44N4O5S — CID 158536482

IUPACtert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C11H20N2O3.C11H20N2O2S.CH4/c1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14;1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16;/h8H,4-7H2,1-3H3,(H2,12,14);8H,4-7H2,1-3H3,(H2,12,16);1H4
InChIKeyHNZUGWOTEBQQQP-UHFFFAOYSA-N
MW488.70 g/mol
LogP3.67
Rot. Bonds2

About tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane

tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane (PubChem CID 158536482) has the molecular formula C23H44N4O5S and a molecular weight of 488.70 g/mol. Its IUPAC name is tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
PubChem CID158536482
Molecular FormulaC23H44N4O5S
Molecular Weight488.70 g/mol
Exact Mass488.30
IUPAC Nametert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C11H20N2O3.C11H20N2O2S.CH4/c1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14;1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16;/h8H,4-7H2,1-3H3,(H2,12,14);8H,4-7H2,1-3H3,(H2,12,16);1H4
InChIKeyHNZUGWOTEBQQQP-UHFFFAOYSA-N
XLogP3.67
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
CID 142743306
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
CID 57189986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane (CID 158536482) is tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCC(C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1.
What is the InChIKey of tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane?
The InChIKey is HNZUGWOTEBQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3.C11H20N2O2S.CH4/c1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14;1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16;/h8H,4-7H2,1-3H3,(H2,12,14);8H,4-7H2,1-3H3,(H2,12,16);1H4.
What are the key properties of tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane?
tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane has a molecular weight of 488.70 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane is sourced from PubChem (CID 158536482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).