N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine

C14H19N3S — CID 103647652

IUPACN-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1nc2ccccc2n1C
InChIInChI=1S/C14H19N3S/c1-3-9-18-10-8-15-11-14-16-12-6-4-5-7-13(12)17(14)2/h3-7,15H,1,8-11H2,2H3
InChIKeyRQVDAWMQOHFOJB-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.58
Rot. Bonds7

About N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647652) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647652
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1nc2ccccc2n1C
InChIInChI=1S/C14H19N3S/c1-3-9-18-10-8-15-11-14-16-12-6-4-5-7-13(12)17(14)2/h3-7,15H,1,8-11H2,2H3
InChIKeyRQVDAWMQOHFOJB-UHFFFAOYSA-N
XLogP2.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
CID 62999735
2-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethoxy]ethanol
CID 63032804
N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632872
3-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506
3-[(1-methylbenzimidazol-2-yl)methylamino]propane-1,2-diol
CID 66176732
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115614962
N'-butan-2-yl-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 103641544
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 55228241
1-(1-methylbenzimidazol-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724272
N-butan-2-yl-3-[(1-methylbenzimidazol-2-yl)methylamino]propanamide
CID 63002029
2-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 102696777

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647652) is N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1nc2ccccc2n1C.
What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is RQVDAWMQOHFOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-9-18-10-8-15-11-14-16-12-6-4-5-7-13(12)17(14)2/h3-7,15H,1,8-11H2,2H3.
What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 261.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).