1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C14H25N3S — CID 111001803

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCc1ccc(CN/C(=N/C)NC(C)C(C)C)s1
InChIInChI=1S/C14H25N3S/c1-6-12-7-8-13(18-12)9-16-14(15-5)17-11(4)10(2)3/h7-8,10-11H,6,9H2,1-5H3,(H2,15,16,17)
InChIKeyXSDQRNFYRCQNRD-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.02
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111001803) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111001803
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCc1ccc(CN/C(=N/C)NC(C)C(C)C)s1
InChIInChI=1S/C14H25N3S/c1-6-12-7-8-13(18-12)9-16-14(15-5)17-11(4)10(2)3/h7-8,10-11H,6,9H2,1-5H3,(H2,15,16,17)
InChIKeyXSDQRNFYRCQNRD-UHFFFAOYSA-N
XLogP3.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[2-(diethylamino)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111956597
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
CID 119115433
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111875803
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002485

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111001803) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is CCc1ccc(CN/C(=N/C)NC(C)C(C)C)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is XSDQRNFYRCQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-6-12-7-8-13(18-12)9-16-14(15-5)17-11(4)10(2)3/h7-8,10-11H,6,9H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 267.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111001803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).