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

C8H14N2OS — CID 103113137

IUPAC4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCC(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H14N2OS/c1-3-6(2)9-4-7-5-12-8(11)10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyVLLDRAIOAFJICK-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.32
Rot. Bonds4

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

4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 103113137) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID103113137
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCC(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H14N2OS/c1-3-6(2)9-4-7-5-12-8(11)10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyVLLDRAIOAFJICK-UHFFFAOYSA-N
XLogP1.32
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,1-difluoropropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379838
4-[(2-fluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380671
4-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380737
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757
4-[(2,2-difluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380934
4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381860
4-[(6,6,6-trifluorohexan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 114181359
3-(2-Aminoethyl)-4-methyl-1,3-thiazol-2-one
CID 43213975
4-(Aminomethyl)-2,3-dihydro-1,3-thiazol-2-one
CID 67093933
4-[(dimethylamino)methyl]-3H-1,3-thiazol-2-one
CID 119091330
N-(2,3-dihydro-1,3-thiazol-4-ylmethyl)-N-methylpropanamide
CID 129309953

Frequently Asked Questions

What is the IUPAC name of 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 103113137) is 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is CCC(C)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VLLDRAIOAFJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-3-6(2)9-4-7-5-12-8(11)10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 186.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 103113137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).