2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C16H29N5S — CID 111934749

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCc2csc(C)n2)C1
InChIInChI=1S/C16H29N5S/c1-4-8-21-9-6-14(11-21)10-19-16(17-3)18-7-5-15-12-22-13(2)20-15/h12,14H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyWTLVBAYJLAPNBP-UHFFFAOYSA-N
MW323.51 g/mol
LogP1.89
Rot. Bonds7

About 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111934749) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111934749
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCc2csc(C)n2)C1
InChIInChI=1S/C16H29N5S/c1-4-8-21-9-6-14(11-21)10-19-16(17-3)18-7-5-15-12-22-13(2)20-15/h12,14H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyWTLVBAYJLAPNBP-UHFFFAOYSA-N
XLogP1.89
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933753
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933752
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192210
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192209
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559466
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111533356
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933198
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111170893
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111883271
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111934749) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/C)NCCc2csc(C)n2)C1.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is WTLVBAYJLAPNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-4-8-21-9-6-14(11-21)10-19-16(17-3)18-7-5-15-12-22-13(2)20-15/h12,14H,4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 323.51 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111934749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).