tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate

C13H22F2N2O3S — CID 163212468

IUPACtert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate
SMILESCC1CC(SNC(=O)NC(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C13H22F2N2O3S/c1-8-7-9(5-6-13(8,14)15)21-17-10(18)16-11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,17,18,19)
InChIKeyOLOGXUIJCOZYRB-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate

tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate (PubChem CID 163212468) has the molecular formula C13H22F2N2O3S and a molecular weight of 324.39 g/mol. Its IUPAC name is tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate
PubChem CID163212468
Molecular FormulaC13H22F2N2O3S
Molecular Weight324.39 g/mol
Exact Mass324.13
IUPAC Nametert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate
SMILESCC1CC(SNC(=O)NC(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C13H22F2N2O3S/c1-8-7-9(5-6-13(8,14)15)21-17-10(18)16-11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,17,18,19)
InChIKeyOLOGXUIJCOZYRB-UHFFFAOYSA-N
XLogP3.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
CID 57058666
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999
tert-butyl N-(6-amino-2,2-difluorocyclohexyl)carbamate
CID 76672221
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 171790648
tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 178127071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate?
The IUPAC name of tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate (CID 163212468) is tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate?
The canonical SMILES for tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate is CC1CC(SNC(=O)NC(=O)OC(C)(C)C)CCC1(F)F.
What is the InChIKey of tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate?
The InChIKey is OLOGXUIJCOZYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3S/c1-8-7-9(5-6-13(8,14)15)21-17-10(18)16-11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,17,18,19).
What are the key properties of tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate?
tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate has a molecular weight of 324.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4,4-difluoro-3-methylcyclohexyl)sulfanylcarbamoyl]carbamate is sourced from PubChem (CID 163212468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).