1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

C15H28N4S — CID 111956817

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N/C)NCC(C)(C)N(C)C)s1
InChIInChI=1S/C15H28N4S/c1-7-12-8-9-13(20-12)10-17-14(16-4)18-11-15(2,3)19(5)6/h8-9H,7,10-11H2,1-6H3,(H2,16,17,18)
InChIKeyDOJDZLDASDSIOU-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.32
Rot. Bonds6

About 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 111956817) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
PubChem CID111956817
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N/C)NCC(C)(C)N(C)C)s1
InChIInChI=1S/C15H28N4S/c1-7-12-8-9-13(20-12)10-17-14(16-4)18-11-15(2,3)19(5)6/h8-9H,7,10-11H2,1-6H3,(H2,16,17,18)
InChIKeyDOJDZLDASDSIOU-UHFFFAOYSA-N
XLogP2.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.32
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-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898538
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609805
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957231
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-[2-(diethylamino)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111956597
1-[2-(dimethylamino)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111183260
tert-butyl N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884975
1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957433
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001803
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (CID 111956817) is 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is CCc1ccc(CN/C(=N/C)NCC(C)(C)N(C)C)s1.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is DOJDZLDASDSIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-7-12-8-9-13(20-12)10-17-14(16-4)18-11-15(2,3)19(5)6/h8-9H,7,10-11H2,1-6H3,(H2,16,17,18).
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 296.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111956817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).