4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one

C13H16N2O2S — CID 117208927

IUPAC4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(O)c2n1CC1CCCSC1
InChIInChI=1S/C13H16N2O2S/c16-11-5-1-4-10-12(11)15(13(17)14-10)7-9-3-2-6-18-8-9/h1,4-5,9,16H,2-3,6-8H2,(H,14,17)
InChIKeyOMUYGHUGSDKPDE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.18
Rot. Bonds2

About 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one

4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117208927) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117208927
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(O)c2n1CC1CCCSC1
InChIInChI=1S/C13H16N2O2S/c16-11-5-1-4-10-12(11)15(13(17)14-10)7-9-3-2-6-18-8-9/h1,4-5,9,16H,2-3,6-8H2,(H,14,17)
InChIKeyOMUYGHUGSDKPDE-UHFFFAOYSA-N
XLogP2.18
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208678
4-hydroxy-3-(pyrrolidin-2-ylmethyl)-1H-benzimidazol-2-one
CID 84796016
4-hydroxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117208560
5-hydroxy-3-(pyrrolidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262188
6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207085
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208652
3-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208899
4-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 117209301
4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208626
4-hydroxy-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117208712
4-methoxy-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208684
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one (CID 117208927) is 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cccc(O)c2n1CC1CCCSC1.
What is the InChIKey of 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is OMUYGHUGSDKPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-11-5-1-4-10-12(11)15(13(17)14-10)7-9-3-2-6-18-8-9/h1,4-5,9,16H,2-3,6-8H2,(H,14,17).
What are the key properties of 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one?
4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).