1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine

C19H31N5S — CID 111626502

IUPAC1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCSC
InChIInChI=1S/C19H31N5S/c1-4-20-19(21-12-7-8-15-25-3)22-13-9-14-24-16(2)23-17-10-5-6-11-18(17)24/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H2,20,21,22)
InChIKeyFGYIPSJNDWCDTC-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.43
Rot. Bonds10

About 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626502) has the molecular formula C19H31N5S and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626502
Molecular FormulaC19H31N5S
Molecular Weight361.56 g/mol
Exact Mass361.23
IUPAC Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCSC
InChIInChI=1S/C19H31N5S/c1-4-20-19(21-12-7-8-15-25-3)22-13-9-14-24-16(2)23-17-10-5-6-11-18(17)24/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H2,20,21,22)
InChIKeyFGYIPSJNDWCDTC-UHFFFAOYSA-N
XLogP3.43
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351731
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111279492
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111353043
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111626502) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is FGYIPSJNDWCDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5S/c1-4-20-19(21-12-7-8-15-25-3)22-13-9-14-24-16(2)23-17-10-5-6-11-18(17)24/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 361.56 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).