1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole

C18H25N3S — CID 134084409

IUPAC1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
SMILESC=CCn1c(CN2CCCC2)nc2ccc(SCCC)cc21
InChIInChI=1S/C18H25N3S/c1-3-9-21-17-13-15(22-12-4-2)7-8-16(17)19-18(21)14-20-10-5-6-11-20/h3,7-8,13H,1,4-6,9-12,14H2,2H3
InChIKeyMVJXPGUQWNYUNN-UHFFFAOYSA-N
MW315.49 g/mol
LogP4.32
Rot. Bonds7

About 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole

1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole (PubChem CID 134084409) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole.

Molecular Properties

Compound Name1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
PubChem CID134084409
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
SMILESC=CCn1c(CN2CCCC2)nc2ccc(SCCC)cc21
InChIInChI=1S/C18H25N3S/c1-3-9-21-17-13-15(22-12-4-2)7-8-16(17)19-18(21)14-20-10-5-6-11-20/h3,7-8,13H,1,4-6,9-12,14H2,2H3
InChIKeyMVJXPGUQWNYUNN-UHFFFAOYSA-N
XLogP4.32
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084253
1-(cyclopropylmethyl)-2-methyl-6-propylsulfanylbenzimidazole
CID 134083751
2-(piperidin-1-ylmethyl)-3-prop-2-enylquinazolin-4-one
CID 124927087
1-[(2-chlorophenyl)methyl]-2-methyl-6-propylsulfanylbenzimidazole
CID 134083749
1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole
CID 134084026
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
CID 134084152
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
1-[(3-chlorophenyl)methyl]-2-cyclopentyl-6-propylsulfanylbenzimidazole
CID 134084077
2-cyclopentyl-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084004
2-(2,5-difluorophenyl)-1-[(2-fluorophenyl)methyl]-6-propylsulfanylbenzimidazole
CID 134084039
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
1-[(4-chlorophenyl)methyl]-6-methoxy-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 66670689

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole?
The IUPAC name of 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole (CID 134084409) is 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole.
What is the SMILES notation for 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole?
The canonical SMILES for 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole is C=CCn1c(CN2CCCC2)nc2ccc(SCCC)cc21.
What is the InChIKey of 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole?
The InChIKey is MVJXPGUQWNYUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-3-9-21-17-13-15(22-12-4-2)7-8-16(17)19-18(21)14-20-10-5-6-11-20/h3,7-8,13H,1,4-6,9-12,14H2,2H3.
What are the key properties of 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole?
1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole has a molecular weight of 315.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole is sourced from PubChem (CID 134084409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).