tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate

C19H27N3O4S2 — CID 123191999

IUPACtert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate
SMILESCC1CC(c2ccncc2N=C=S)CC(NC(=O)OC(C)(C)C)C1S(C)(=O)=O
InChIInChI=1S/C19H27N3O4S2/c1-12-8-13(14-6-7-20-10-16(14)21-11-27)9-15(17(12)28(5,24)25)22-18(23)26-19(2,3)4/h6-7,10,12-13,15,17H,8-9H2,1-5H3,(H,22,23)
InChIKeyPCRBRDGRUCZLOV-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate

tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate (PubChem CID 123191999) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate
PubChem CID123191999
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Nametert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate
SMILESCC1CC(c2ccncc2N=C=S)CC(NC(=O)OC(C)(C)C)C1S(C)(=O)=O
InChIInChI=1S/C19H27N3O4S2/c1-12-8-13(14-6-7-20-10-16(14)21-11-27)9-15(17(12)28(5,24)25)22-18(23)26-19(2,3)4/h6-7,10,12-13,15,17H,8-9H2,1-5H3,(H,22,23)
InChIKeyPCRBRDGRUCZLOV-UHFFFAOYSA-N
XLogP3.64
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid
CID 118523687
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
CID 90236324
tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123886627
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 59455656
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate
CID 89157826
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
CID 86705217
S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate
CID 123452094
tert-butyl N-[(2S,4R,6S)-2-(3-amino-4-pyridinyl)-6-methyloxan-4-yl]carbamate
CID 123505509
[(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 90252212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate (CID 123191999) is tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate is CC1CC(c2ccncc2N=C=S)CC(NC(=O)OC(C)(C)C)C1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate?
The InChIKey is PCRBRDGRUCZLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-12-8-13(14-6-7-20-10-16(14)21-11-27)9-15(17(12)28(5,24)25)22-18(23)26-19(2,3)4/h6-7,10,12-13,15,17H,8-9H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate?
tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate has a molecular weight of 425.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-methylsulfonylcyclohexyl]carbamate is sourced from PubChem (CID 123191999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).