1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

C21H29N3OS — CID 111956893

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCc1ccc(CN/C(=N\C)NCC2(c3ccccc3)CCOCC2)s1
InChIInChI=1S/C21H29N3OS/c1-3-18-9-10-19(26-18)15-23-20(22-2)24-16-21(11-13-25-14-12-21)17-7-5-4-6-8-17/h4-10H,3,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyTVNRVJLZEQZIBQ-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.72
Rot. Bonds6

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111956893) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111956893
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCc1ccc(CN/C(=N\C)NCC2(c3ccccc3)CCOCC2)s1
InChIInChI=1S/C21H29N3OS/c1-3-18-9-10-19(26-18)15-23-20(22-2)24-16-21(11-13-25-14-12-21)17-7-5-4-6-8-17/h4-10H,3,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyTVNRVJLZEQZIBQ-UHFFFAOYSA-N
XLogP3.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.72
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'}

Analyze 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]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-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111956682
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898000
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111845813
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394316
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111942710
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111956893) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is CCc1ccc(CN/C(=N\C)NCC2(c3ccccc3)CCOCC2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is TVNRVJLZEQZIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-3-18-9-10-19(26-18)15-23-20(22-2)24-16-21(11-13-25-14-12-21)17-7-5-4-6-8-17/h4-10H,3,11-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 371.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111956893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).