1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C19H33N5S — CID 111610506

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NCC(C)(C)SC
InChIInChI=1S/C19H33N5S/c1-19(2,25-4)15-23-18(20-3)22-14-16-9-10-17(21-13-16)24-11-7-5-6-8-12-24/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H2,20,22,23)
InChIKeyIIHHPRYDXOSKRC-UHFFFAOYSA-N
MW363.58 g/mol
LogP3.27
Rot. Bonds6

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111610506) has the molecular formula C19H33N5S and a molecular weight of 363.58 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111610506
Molecular FormulaC19H33N5S
Molecular Weight363.58 g/mol
Exact Mass363.25
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NCC(C)(C)SC
InChIInChI=1S/C19H33N5S/c1-19(2,25-4)15-23-18(20-3)22-14-16-9-10-17(21-13-16)24-11-7-5-6-8-12-24/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H2,20,22,23)
InChIKeyIIHHPRYDXOSKRC-UHFFFAOYSA-N
XLogP3.27
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 53.27
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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321045
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382654
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610824
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111320183
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111595234
tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957951

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111610506) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCc1ccc(N2CCCCCC2)nc1)NCC(C)(C)SC.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is IIHHPRYDXOSKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S/c1-19(2,25-4)15-23-18(20-3)22-14-16-9-10-17(21-13-16)24-11-7-5-6-8-12-24/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H2,20,22,23).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 363.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111610506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).