2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol

C7H14N2OS — CID 154936730

IUPAC2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol
SMILESC[C@H]1COC(NC(C)(C)S)=N1
InChIInChI=1S/C7H14N2OS/c1-5-4-10-6(8-5)9-7(2,3)11/h5,11H,4H2,1-3H3,(H,8,9)/t5-/m0/s1
InChIKeyXDCPYWBWHGDTLW-YFKPBYRVSA-N
MW174.27 g/mol
LogP1.02
Rot. Bonds1

About 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol

2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol (PubChem CID 154936730) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol.

Molecular Properties

Compound Name2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol
PubChem CID154936730
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol
SMILESC[C@H]1COC(NC(C)(C)S)=N1
InChIInChI=1S/C7H14N2OS/c1-5-4-10-6(8-5)9-7(2,3)11/h5,11H,4H2,1-3H3,(H,8,9)/t5-/m0/s1
InChIKeyXDCPYWBWHGDTLW-YFKPBYRVSA-N
XLogP1.02
TPSA33.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol?
The IUPAC name of 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol (CID 154936730) is 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol.
What is the SMILES notation for 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol?
The canonical SMILES for 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol is C[C@H]1COC(NC(C)(C)S)=N1.
What is the InChIKey of 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol?
The InChIKey is XDCPYWBWHGDTLW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-5-4-10-6(8-5)9-7(2,3)11/h5,11H,4H2,1-3H3,(H,8,9)/t5-/m0/s1.
What are the key properties of 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol?
2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol has a molecular weight of 174.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-2-thiol is sourced from PubChem (CID 154936730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).