tert-butyl N-(1-carbamothioylcyclopropyl)carbamate

C9H16N2O2S — CID 58431174

IUPACtert-butyl N-(1-carbamothioylcyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C(N)=S)CC1
InChIInChI=1S/C9H16N2O2S/c1-8(2,3)13-7(12)11-9(4-5-9)6(10)14/h4-5H2,1-3H3,(H2,10,14)(H,11,12)
InChIKeyGXULZLWFLXCUBB-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.33
Rot. Bonds2

About tert-butyl N-(1-carbamothioylcyclopropyl)carbamate

tert-butyl N-(1-carbamothioylcyclopropyl)carbamate (PubChem CID 58431174) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is tert-butyl N-(1-carbamothioylcyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-carbamothioylcyclopropyl)carbamate
PubChem CID58431174
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Nametert-butyl N-(1-carbamothioylcyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C(N)=S)CC1
InChIInChI=1S/C9H16N2O2S/c1-8(2,3)13-7(12)11-9(4-5-9)6(10)14/h4-5H2,1-3H3,(H2,10,14)(H,11,12)
InChIKeyGXULZLWFLXCUBB-UHFFFAOYSA-N
XLogP1.33
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.33
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-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate
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tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate
CID 76898062
tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one
CID 158678586
tert-butyl N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamate
CID 86722600
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
CID 40630548
tert-butyl N-[1-(1-amino-2,2,2-trifluoroethyl)cyclopropyl]carbamate
CID 115047302
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-carbamothioylcyclopropyl)carbamate?
The IUPAC name of tert-butyl N-(1-carbamothioylcyclopropyl)carbamate (CID 58431174) is tert-butyl N-(1-carbamothioylcyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-carbamothioylcyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-(1-carbamothioylcyclopropyl)carbamate is CC(C)(C)OC(=O)NC1(C(N)=S)CC1.
What is the InChIKey of tert-butyl N-(1-carbamothioylcyclopropyl)carbamate?
The InChIKey is GXULZLWFLXCUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-8(2,3)13-7(12)11-9(4-5-9)6(10)14/h4-5H2,1-3H3,(H2,10,14)(H,11,12).
What are the key properties of tert-butyl N-(1-carbamothioylcyclopropyl)carbamate?
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate has a molecular weight of 216.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-carbamothioylcyclopropyl)carbamate is sourced from PubChem (CID 58431174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).