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

C13H21ClN4S — CID 111610824

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)nc1)NCC(C)(C)SC
InChIInChI=1S/C13H21ClN4S/c1-13(2,19-4)9-18-12(15-3)17-8-10-5-6-11(14)16-7-10/h5-7H,8-9H2,1-4H3,(H2,15,17,18)
InChIKeyZDGVERWLSVNJAR-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.54
Rot. Bonds5

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

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111610824) has the molecular formula C13H21ClN4S and a molecular weight of 300.86 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111610824
Molecular FormulaC13H21ClN4S
Molecular Weight300.86 g/mol
Exact Mass300.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)nc1)NCC(C)(C)SC
InChIInChI=1S/C13H21ClN4S/c1-13(2,19-4)9-18-12(15-3)17-8-10-5-6-11(14)16-7-10/h5-7H,8-9H2,1-4H3,(H2,15,17,18)
InChIKeyZDGVERWLSVNJAR-UHFFFAOYSA-N
XLogP2.54
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111977591
N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111610498
4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111609181
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853682
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524062
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612008

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111610824) is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCc1ccc(Cl)nc1)NCC(C)(C)SC.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is ZDGVERWLSVNJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4S/c1-13(2,19-4)9-18-12(15-3)17-8-10-5-6-11(14)16-7-10/h5-7H,8-9H2,1-4H3,(H2,15,17,18).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 300.86 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111610824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).