1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C16H24N4S — CID 111610242

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC(C)(C)SC
InChIInChI=1S/C16H24N4S/c1-16(2,21-4)11-19-15(17-3)18-10-13-9-12-7-5-6-8-14(12)20-13/h5-9,20H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyIQVHGTQUWSEBEA-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.97
Rot. Bonds5

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111610242) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111610242
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC(C)(C)SC
InChIInChI=1S/C16H24N4S/c1-16(2,21-4)11-19-15(17-3)18-10-13-9-12-7-5-6-8-14(12)20-13/h5-9,20H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyIQVHGTQUWSEBEA-UHFFFAOYSA-N
XLogP2.97
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968674
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857329
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962373
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111610242) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCc1cc2ccccc2[nH]1)NCC(C)(C)SC.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is IQVHGTQUWSEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-16(2,21-4)11-19-15(17-3)18-10-13-9-12-7-5-6-8-14(12)20-13/h5-9,20H,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 304.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111610242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).