1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

C16H20ClN3S — CID 111703099

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1Cl)NCC(C)c1ccsc1
InChIInChI=1S/C16H20ClN3S/c1-12(14-7-8-21-11-14)9-19-16(18-2)20-10-13-5-3-4-6-15(13)17/h3-8,11-12H,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyFDBDRBWDJATPRU-UHFFFAOYSA-N
MW321.88 g/mol
LogP3.87
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703099) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111703099
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1Cl)NCC(C)c1ccsc1
InChIInChI=1S/C16H20ClN3S/c1-12(14-7-8-21-11-14)9-19-16(18-2)20-10-13-5-3-4-6-15(13)17/h3-8,11-12H,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyFDBDRBWDJATPRU-UHFFFAOYSA-N
XLogP3.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 53.87
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

2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704679
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703444
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703142
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111703053
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704564
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703438

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111703099) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(/NCc1ccccc1Cl)NCC(C)c1ccsc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is FDBDRBWDJATPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-12(14-7-8-21-11-14)9-19-16(18-2)20-10-13-5-3-4-6-15(13)17/h3-8,11-12H,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 321.88 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).