2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone

C17H19N3OS — CID 2851129

IUPAC2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cccs1
InChIInChI=1S/C17H19N3OS/c1-2-3-10-19-13-7-4-5-8-14(13)20(17(19)18)12-15(21)16-9-6-11-22-16/h4-9,11,18H,2-3,10,12H2,1H3/b18-17+
InChIKeyKTZQIVMMKFTMDK-ISLYRVAYSA-N
MW313.43 g/mol
LogP3.67
Rot. Bonds6

About 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone

2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone (PubChem CID 2851129) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
PubChem CID2851129
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cccs1
InChIInChI=1S/C17H19N3OS/c1-2-3-10-19-13-7-4-5-8-14(13)20(17(19)18)12-15(21)16-9-6-11-22-16/h4-9,11,18H,2-3,10,12H2,1H3/b18-17+
InChIKeyKTZQIVMMKFTMDK-ISLYRVAYSA-N
XLogP3.67
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
CID 52997824
2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-thiophen-2-ylethanone
CID 1354983
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone
CID 3778284
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875
(4-butyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-thiophen-2-ylmethanone
CID 2859585
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270
methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
CID 44889409
1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine
CID 3794476
N-[1-(1-butylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 3243597
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone (CID 2851129) is 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone is [H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cccs1.
What is the InChIKey of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone?
The InChIKey is KTZQIVMMKFTMDK-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-3-10-19-13-7-4-5-8-14(13)20(17(19)18)12-15(21)16-9-6-11-22-16/h4-9,11,18H,2-3,10,12H2,1H3/b18-17+.
What are the key properties of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone?
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone has a molecular weight of 313.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 2851129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).