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

C9H16N2OS — CID 106380161

IUPAC4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCC(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2OS/c1-3-4-7(2)10-5-8-6-13-9(12)11-8/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyRFMJIWOGCBDTNT-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.71
Rot. Bonds5

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

4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380161) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380161
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCC(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2OS/c1-3-4-7(2)10-5-8-6-13-9(12)11-8/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyRFMJIWOGCBDTNT-UHFFFAOYSA-N
XLogP1.71
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380161) is 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is CCCC(C)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RFMJIWOGCBDTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-4-7(2)10-5-8-6-13-9(12)11-8/h6-7,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 200.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).