5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one

C19H21N3OS — CID 122667655

IUPAC5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1c(CN2CCSCC2)cccc1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H21N3OS/c1-13-15(12-22-7-9-24-10-8-22)3-2-4-16(13)14-5-6-17-18(11-14)21-19(23)20-17/h2-6,11H,7-10,12H2,1H3,(H2,20,21,23)
InChIKeyXIBZJGFSPWDNND-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.38
Rot. Bonds3

About 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one

5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 122667655) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID122667655
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1c(CN2CCSCC2)cccc1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H21N3OS/c1-13-15(12-22-7-9-24-10-8-22)3-2-4-16(13)14-5-6-17-18(11-14)21-19(23)20-17/h2-6,11H,7-10,12H2,1H3,(H2,20,21,23)
InChIKeyXIBZJGFSPWDNND-UHFFFAOYSA-N
XLogP3.38
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
CID 122656537
5-[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]-1,3-dihydroindol-2-one
CID 162045284
5-[2-ethyl-6-(4-methylphenyl)phenyl]-1,3-dihydrobenzimidazol-2-one
CID 145180839
2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
CID 122029757
5-[2,6-dichloro-3-(piperidin-1-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one
CID 122656627
4-[[2-(1H-benzimidazol-2-yl)phenyl]methyl]thiomorpholine
CID 168553666
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
4-(naphthalen-1-ylmethyl)thiomorpholine
CID 791354
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 49008666
5-(2-chloro-5-methylphenyl)-1,3-dihydrobenzimidazol-2-one
CID 122656499
5-(2-propan-2-yloxyphenyl)-1,3-dihydrobenzimidazol-2-one
CID 122656724

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one (CID 122667655) is 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one is Cc1c(CN2CCSCC2)cccc1-c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XIBZJGFSPWDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-15(12-22-7-9-24-10-8-22)3-2-4-16(13)14-5-6-17-18(11-14)21-19(23)20-17/h2-6,11H,7-10,12H2,1H3,(H2,20,21,23).
What are the key properties of 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 339.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 122667655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).