1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C17H27ClN4S — CID 111345695

IUPAC1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C17H27ClN4S/c1-13-4-5-15(18)10-16(13)22-8-6-14(12-22)11-21-17(19-2)20-7-9-23-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyFLJFEKXZSSQNRX-UHFFFAOYSA-N
MW354.95 g/mol
LogP3.00
Rot. Bonds6

About 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345695) has the molecular formula C17H27ClN4S and a molecular weight of 354.95 g/mol. Its IUPAC name is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345695
Molecular FormulaC17H27ClN4S
Molecular Weight354.95 g/mol
Exact Mass354.16
IUPAC Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C17H27ClN4S/c1-13-4-5-15(18)10-16(13)22-8-6-14(12-22)11-21-17(19-2)20-7-9-23-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyFLJFEKXZSSQNRX-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 53.00
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

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111595468
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237042
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553663
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
2-[[[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364710

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111345695) is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCC1CCN(c2cc(Cl)ccc2C)C1.
What is the InChIKey of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is FLJFEKXZSSQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4S/c1-13-4-5-15(18)10-16(13)22-8-6-14(12-22)11-21-17(19-2)20-7-9-23-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 354.95 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).