3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone

C13H15N3OS — CID 115612080

IUPAC3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc3nc[nH]c3c2)CCS1
InChIInChI=1S/C13H15N3OS/c1-9-7-16(4-5-18-9)13(17)10-2-3-11-12(6-10)15-8-14-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,14,15)
InChIKeyYFPVKUZNGGJMNZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.14
Rot. Bonds1

About 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone

3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone (PubChem CID 115612080) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
PubChem CID115612080
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc3nc[nH]c3c2)CCS1
InChIInChI=1S/C13H15N3OS/c1-9-7-16(4-5-18-9)13(17)10-2-3-11-12(6-10)15-8-14-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,14,15)
InChIKeyYFPVKUZNGGJMNZ-UHFFFAOYSA-N
XLogP2.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
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(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
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CID 90632074
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586479
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
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4-(3H-benzimidazole-5-carbonyl)morpholine-2-carbonitrile
CID 78946024

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone?
The IUPAC name of 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone (CID 115612080) is 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc3nc[nH]c3c2)CCS1.
What is the InChIKey of 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone?
The InChIKey is YFPVKUZNGGJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-7-16(4-5-18-9)13(17)10-2-3-11-12(6-10)15-8-14-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone?
3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone has a molecular weight of 261.35 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115612080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).