2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine

C16H26N4S — CID 111345353

IUPAC2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCN1c2ccccc2CC1C
InChIInChI=1S/C16H26N4S/c1-13-12-14-6-4-5-7-15(14)20(13)10-8-18-16(17-2)19-9-11-21-3/h4-7,13H,8-12H2,1-3H3,(H2,17,18,19)
InChIKeyIJCAIKLEDZBTJI-UHFFFAOYSA-N
MW306.48 g/mol
LogP1.97
Rot. Bonds6

About 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine

2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345353) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345353
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCN1c2ccccc2CC1C
InChIInChI=1S/C16H26N4S/c1-13-12-14-6-4-5-7-15(14)20(13)10-8-18-16(17-2)19-9-11-21-3/h4-7,13H,8-12H2,1-3H3,(H2,17,18,19)
InChIKeyIJCAIKLEDZBTJI-UHFFFAOYSA-N
XLogP1.97
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707777
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707776
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014340
N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111873991
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111202882
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587191
N-methyl-3-[2-[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634288
2-(carbamoylamino)-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfanylbutanamide
CID 60599449
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111896095
2-tert-butylsulfanyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]acetamide
CID 60599554
1-(3-hydroxybutyl)-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]urea
CID 111337321
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111896094

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine (CID 111345353) is 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCCN1c2ccccc2CC1C.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is IJCAIKLEDZBTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-13-12-14-6-4-5-7-15(14)20(13)10-8-18-16(17-2)19-9-11-21-3/h4-7,13H,8-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine?
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 306.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).