tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate

C11H20N2O2S — CID 59028671

IUPACtert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(C(N)=S)C1
InChIInChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-5-4-7(6-8)9(12)16/h7-8H,4-6H2,1-3H3,(H2,12,16)(H,13,14)/t7?,8-/m0/s1
InChIKeyJSJVQUQGLOHDKC-MQWKRIRWSA-N
MW244.36 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate

tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate (PubChem CID 59028671) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
PubChem CID59028671
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Nametert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(C(N)=S)C1
InChIInChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-5-4-7(6-8)9(12)16/h7-8H,4-6H2,1-3H3,(H2,12,16)(H,13,14)/t7?,8-/m0/s1
InChIKeyJSJVQUQGLOHDKC-MQWKRIRWSA-N
XLogP1.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.97
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,3R)-3-(methylcarbamothioyl)cyclopentyl]carbamate
CID 59028664
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
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)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
CID 141083473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate (CID 59028671) is tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC(C(N)=S)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate?
The InChIKey is JSJVQUQGLOHDKC-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-5-4-7(6-8)9(12)16/h7-8H,4-6H2,1-3H3,(H2,12,16)(H,13,14)/t7?,8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate?
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate has a molecular weight of 244.36 g/mol, XLogP of 1.97, 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)-3-carbamothioylcyclopentyl]carbamate is sourced from PubChem (CID 59028671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).