O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate

C8H16N2OS — CID 90360862

IUPACO-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate
SMILESCC(C)(C)OC(=S)N[C@@H]1C[C@@H]1N
InChIInChI=1S/C8H16N2OS/c1-8(2,3)11-7(12)10-6-4-5(6)9/h5-6H,4,9H2,1-3H3,(H,10,12)/t5-,6+/m0/s1
InChIKeyYHSDTITZKJDGRN-NTSWFWBYSA-N
MW188.30 g/mol
LogP0.78
Rot. Bonds1

About O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate

O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate (PubChem CID 90360862) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate.

Molecular Properties

Compound NameO-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate
PubChem CID90360862
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC NameO-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate
SMILESCC(C)(C)OC(=S)N[C@@H]1C[C@@H]1N
InChIInChI=1S/C8H16N2OS/c1-8(2,3)11-7(12)10-6-4-5(6)9/h5-6H,4,9H2,1-3H3,(H,10,12)/t5-,6+/m0/s1
InChIKeyYHSDTITZKJDGRN-NTSWFWBYSA-N
XLogP0.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
N-[(2R)-2-aminocyclopropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 147487636
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[(1S,4R)-4-amino-2-methoxycyclopentyl]carbamate
CID 143194113
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 46913549
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
cis-tert-butyl (1S,2R)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]carbamoylamino]cyclobutane-1-carboxylate
CID 11682154
tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
CID 86650624
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate?
The IUPAC name of O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate (CID 90360862) is O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate.
What is the SMILES notation for O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate?
The canonical SMILES for O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate is CC(C)(C)OC(=S)N[C@@H]1C[C@@H]1N.
What is the InChIKey of O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate?
The InChIKey is YHSDTITZKJDGRN-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-8(2,3)11-7(12)10-6-4-5(6)9/h5-6H,4,9H2,1-3H3,(H,10,12)/t5-,6+/m0/s1.
What are the key properties of O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate?
O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate has a molecular weight of 188.30 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl N-[(1R,2S)-2-aminocyclopropyl]carbamothioate is sourced from PubChem (CID 90360862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).