1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

C16H28N4S — CID 111343583

IUPAC1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCC(Nc1ccccc1)C(C)C
InChIInChI=1S/C16H28N4S/c1-13(2)15(20-14-8-6-5-7-9-14)12-19-16(17-3)18-10-11-21-4/h5-9,13,15,20H,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyXUPCWUUWQATXTE-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.65
Rot. Bonds8

About 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111343583) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111343583
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCC(Nc1ccccc1)C(C)C
InChIInChI=1S/C16H28N4S/c1-13(2)15(20-14-8-6-5-7-9-14)12-19-16(17-3)18-10-11-21-4/h5-9,13,15,20H,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyXUPCWUUWQATXTE-UHFFFAOYSA-N
XLogP2.65
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
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-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226682
1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475000
1-(2-anilino-3-methylbutyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353426
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345870
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111960991
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971022
1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343872
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111503327
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111343583) is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCC(Nc1ccccc1)C(C)C.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is XUPCWUUWQATXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-13(2)15(20-14-8-6-5-7-9-14)12-19-16(17-3)18-10-11-21-4/h5-9,13,15,20H,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 308.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111343583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).