tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate

C12H22N2O2S — CID 59028664

IUPACtert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate
SMILESCNC(=S)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-9-6-5-8(7-9)10(17)13-4/h8-9H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-,9+/m1/s1
InChIKeySCVOXPNLXFCLAA-BDAKNGLRSA-N
MW258.39 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate (PubChem CID 59028664) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate
PubChem CID59028664
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nametert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate
SMILESCNC(=S)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-9-6-5-8(7-9)10(17)13-4/h8-9H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-,9+/m1/s1
InChIKeySCVOXPNLXFCLAA-BDAKNGLRSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.23
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
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[3-[(4-carbamoylcyclohexyl)amino]cyclopentyl]carbamate
CID 103719789
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[3-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]carbamate
CID 71991481
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(ethylcarbamoyl)cyclopentyl]carbamate
CID 123825419
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate (CID 59028664) is tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate is CNC(=S)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate?
The InChIKey is SCVOXPNLXFCLAA-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-9-6-5-8(7-9)10(17)13-4/h8-9H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate has a molecular weight of 258.39 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate is sourced from PubChem (CID 59028664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).