1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C15H27N3S — CID 111638024

IUPAC1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCC(C)(C)C)NCCc1cccs1
InChIInChI=1S/C15H27N3S/c1-15(2,3)9-6-10-17-14(16-4)18-11-8-13-7-5-12-19-13/h5,7,12H,6,8-11H2,1-4H3,(H2,16,17,18)
InChIKeyUDCKALVBKRXVHQ-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.28
Rot. Bonds6

About 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111638024) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111638024
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCC(C)(C)C)NCCc1cccs1
InChIInChI=1S/C15H27N3S/c1-15(2,3)9-6-10-17-14(16-4)18-11-8-13-7-5-12-19-13/h5,7,12H,6,8-11H2,1-4H3,(H2,16,17,18)
InChIKeyUDCKALVBKRXVHQ-UHFFFAOYSA-N
XLogP3.28
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111692354
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351089
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111638024) is 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCCC(C)(C)C)NCCc1cccs1.
What is the InChIKey of 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is UDCKALVBKRXVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-15(2,3)9-6-10-17-14(16-4)18-11-8-13-7-5-12-19-13/h5,7,12H,6,8-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 281.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111638024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).