2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide

C17H25N3OS — CID 60597055

IUPAC2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide
SMILESCCn1c(CN(C)C(=O)CSC(C)(C)C)nc2ccccc21
InChIInChI=1S/C17H25N3OS/c1-6-20-14-10-8-7-9-13(14)18-15(20)11-19(5)16(21)12-22-17(2,3)4/h7-10H,6,11-12H2,1-5H3
InChIKeyXSYHUEFVNCMLFE-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.55
Rot. Bonds5

About 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide

2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide (PubChem CID 60597055) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide
PubChem CID60597055
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide
SMILESCCn1c(CN(C)C(=O)CSC(C)(C)C)nc2ccccc21
InChIInChI=1S/C17H25N3OS/c1-6-20-14-10-8-7-9-13(14)18-15(20)11-19(5)16(21)12-22-17(2,3)4/h7-10H,6,11-12H2,1-5H3
InChIKeyXSYHUEFVNCMLFE-UHFFFAOYSA-N
XLogP3.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 51096302
N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-4-oxo-4-phenylbutanamide
CID 51097095
N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-4-(2-methylphenoxy)butanamide
CID 60597306
1-(1-ethylbenzimidazol-2-yl)-3,3-dimethylbutan-2-one
CID 79753443
(E)-N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 51096299
1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylaniline
CID 2991404
5-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 51097092
N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-1-pyridin-4-ylmethanamine
CID 84585943
1-(1-ethylbenzimidazol-2-yl)butan-2-one
CID 79754082
1-(1-ethylbenzimidazol-2-yl)-2,3,3-trimethylbutan-2-ol
CID 115400992
N,N-bis[(1-ethylbenzimidazol-2-yl)methyl]aniline
CID 102336325

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide (CID 60597055) is 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide is CCn1c(CN(C)C(=O)CSC(C)(C)C)nc2ccccc21.
What is the InChIKey of 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide?
The InChIKey is XSYHUEFVNCMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-6-20-14-10-8-7-9-13(14)18-15(20)11-19(5)16(21)12-22-17(2,3)4/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide?
2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide has a molecular weight of 319.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 60597055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).