1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C18H23N5S — CID 111516391

IUPAC1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ncc(C)s1
InChIInChI=1S/C18H23N5S/c1-14-12-21-17(24-14)13-22-18(19-2)20-9-5-10-23-11-8-15-6-3-4-7-16(15)23/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H2,19,20,22)
InChIKeyBTXOONHHIMEFCV-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.16
Rot. Bonds6

About 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111516391) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111516391
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ncc(C)s1
InChIInChI=1S/C18H23N5S/c1-14-12-21-17(24-14)13-22-18(19-2)20-9-5-10-23-11-8-15-6-3-4-7-16(15)23/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H2,19,20,22)
InChIKeyBTXOONHHIMEFCV-UHFFFAOYSA-N
XLogP3.16
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.16
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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111516386
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111341331
1-(3-indol-1-ylpropyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111341753
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341584
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111594770
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111516391) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCCCn1ccc2ccccc21)NCc1ncc(C)s1.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is BTXOONHHIMEFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-14-12-21-17(24-14)13-22-18(19-2)20-9-5-10-23-11-8-15-6-3-4-7-16(15)23/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 341.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111516391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).