1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C18H28N4S — CID 111983557

IUPAC1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCC(C)(C)SC
InChIInChI=1S/C18H28N4S/c1-18(2,23-4)13-22-17(19-3)20-11-7-8-14-12-21-16-10-6-5-9-15(14)16/h5-6,9-10,12,21H,7-8,11,13H2,1-4H3,(H2,19,20,22)
InChIKeyBLHMDKDSYDJSGH-UHFFFAOYSA-N
MW332.52 g/mol
LogP3.41
Rot. Bonds7

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111983557) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111983557
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCC(C)(C)SC
InChIInChI=1S/C18H28N4S/c1-18(2,23-4)13-22-17(19-3)20-11-7-8-14-12-21-16-10-6-5-9-15(14)16/h5-6,9-10,12,21H,7-8,11,13H2,1-4H3,(H2,19,20,22)
InChIKeyBLHMDKDSYDJSGH-UHFFFAOYSA-N
XLogP3.41
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111984033
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612022
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111753394
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111984187
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987606
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997034

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111983557) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCCCc1c[nH]c2ccccc12)NCC(C)(C)SC.
What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is BLHMDKDSYDJSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-18(2,23-4)13-22-17(19-3)20-11-7-8-14-12-21-16-10-6-5-9-15(14)16/h5-6,9-10,12,21H,7-8,11,13H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 332.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111983557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).