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

C9H14N2OS2 — CID 106380521

IUPAC4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2CCCSC2)cs1
InChIInChI=1S/C9H14N2OS2/c12-9-11-8(6-14-9)4-10-7-2-1-3-13-5-7/h6-7,10H,1-5H2,(H,11,12)
InChIKeyADGVBCAJULXKAM-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.42
Rot. Bonds3

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

4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380521) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380521
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2CCCSC2)cs1
InChIInChI=1S/C9H14N2OS2/c12-9-11-8(6-14-9)4-10-7-2-1-3-13-5-7/h6-7,10H,1-5H2,(H,11,12)
InChIKeyADGVBCAJULXKAM-UHFFFAOYSA-N
XLogP1.42
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380521) is 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNC2CCCSC2)cs1.
What is the InChIKey of 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ADGVBCAJULXKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c12-9-11-8(6-14-9)4-10-7-2-1-3-13-5-7/h6-7,10H,1-5H2,(H,11,12).
What are the key properties of 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 230.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thian-3-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).