1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C18H23BrN4S — CID 111494168

IUPAC1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCC(C)(C)Sc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4S/c1-18(2,24-16-9-7-14(19)8-10-16)13-23-17(20-3)22-12-15-6-4-5-11-21-15/h4-11H,12-13H2,1-3H3,(H2,20,22,23)
InChIKeyRMLRSUQATNCZAG-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.08
Rot. Bonds6

About 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111494168) has the molecular formula C18H23BrN4S and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111494168
Molecular FormulaC18H23BrN4S
Molecular Weight407.38 g/mol
Exact Mass406.08
IUPAC Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCC(C)(C)Sc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4S/c1-18(2,24-16-9-7-14(19)8-10-16)13-23-17(20-3)22-12-15-6-4-5-11-21-15/h4-11H,12-13H2,1-3H3,(H2,20,22,23)
InChIKeyRMLRSUQATNCZAG-UHFFFAOYSA-N
XLogP4.08
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111527719
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969518
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970704
4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
CID 110969744
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971174
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970738
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111573862
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-amino-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 116510700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 111494168) is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(\NCc1ccccn1)NCC(C)(C)Sc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is RMLRSUQATNCZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4S/c1-18(2,24-16-9-7-14(19)8-10-16)13-23-17(20-3)22-12-15-6-4-5-11-21-15/h4-11H,12-13H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 407.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111494168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).