4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one

C7H12N2OS — CID 81463457

IUPAC4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C7H12N2OS/c1-5(2)8-3-6-4-11-7(10)9-6/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyYWPMSAVATVKJLM-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.93
Rot. Bonds3

About 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one

4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 81463457) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID81463457
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C7H12N2OS/c1-5(2)8-3-6-4-11-7(10)9-6/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyYWPMSAVATVKJLM-UHFFFAOYSA-N
XLogP0.93
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 81463457) is 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is CC(C)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is YWPMSAVATVKJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-5(2)8-3-6-4-11-7(10)9-6/h4-5,8H,3H2,1-2H3,(H,9,10).
What are the key properties of 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 172.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 81463457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).