2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine

C17H27N3S — CID 111346107

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCSC)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C17H27N3S/c1-18-16(19-12-13-21-2)20-14-17(10-6-7-11-17)15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyRCIPXXTXPXQECQ-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.03
Rot. Bonds6

About 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111346107) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111346107
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCSC)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C17H27N3S/c1-18-16(19-12-13-21-2)20-14-17(10-6-7-11-17)15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyRCIPXXTXPXQECQ-UHFFFAOYSA-N
XLogP3.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111857001
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194258
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111796334
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852754
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine (CID 111346107) is 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine is C/N=C(\NCCSC)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is RCIPXXTXPXQECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-18-16(19-12-13-21-2)20-14-17(10-6-7-11-17)15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 305.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111346107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).