tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate

C13H25N3O2S — CID 141083473

IUPACtert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
SMILESCN(C(N)=S)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2S/c1-13(2,3)18-12(17)15-9-5-7-10(8-6-9)16(4)11(14)19/h9-10H,5-8H2,1-4H3,(H2,14,19)(H,15,17)
InChIKeyJKGLIDSGQRDHJB-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate (PubChem CID 141083473) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
PubChem CID141083473
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Nametert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
SMILESCN(C(N)=S)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2S/c1-13(2,3)18-12(17)15-9-5-7-10(8-6-9)16(4)11(14)19/h9-10H,5-8H2,1-4H3,(H2,14,19)(H,15,17)
InChIKeyJKGLIDSGQRDHJB-UHFFFAOYSA-N
XLogP2.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[4-[furan-2-carbonyl(methyl)amino]cyclohexyl]carbamate
CID 75408320
tert-butyl N-[4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]carbamate
CID 126578176
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[4-[(3-propan-2-ylcyclobutyl)amino]cyclohexyl]carbamate
CID 103578438
tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
CID 66564667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate (CID 141083473) is tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate is CN(C(N)=S)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate?
The InChIKey is JKGLIDSGQRDHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-13(2,3)18-12(17)15-9-5-7-10(8-6-9)16(4)11(14)19/h9-10H,5-8H2,1-4H3,(H2,14,19)(H,15,17).
What are the key properties of tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate has a molecular weight of 287.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 141083473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).