2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine

C12H12ClN3S — CID 62406052

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine
SMILESN/C(=N\Cc1ccc(Cl)s1)Nc1ccccc1
InChIInChI=1S/C12H12ClN3S/c13-11-7-6-10(17-11)8-15-12(14)16-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16)
InChIKeyPCSFUTUEKCVHMS-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.33
Rot. Bonds3

About 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine

2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine (PubChem CID 62406052) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine
PubChem CID62406052
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine
SMILESN/C(=N\Cc1ccc(Cl)s1)Nc1ccccc1
InChIInChI=1S/C12H12ClN3S/c13-11-7-6-10(17-11)8-15-12(14)16-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16)
InChIKeyPCSFUTUEKCVHMS-UHFFFAOYSA-N
XLogP3.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.33
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-[(5-ethylthiophen-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110925540
2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine
CID 65243538
2-benzyl-1-phenylguanidine
CID 12910062
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-phenylguanidine
CID 103696932
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
1-phenyl-2-(pyridin-4-ylmethyl)guanidine
CID 62364718
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
2-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-1-phenylguanidine
CID 119147362
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111066974
1-phenyl-2-(pyridin-2-ylmethyl)guanidine
CID 62072214
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine (CID 62406052) is 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine is N/C(=N\Cc1ccc(Cl)s1)Nc1ccccc1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine?
The InChIKey is PCSFUTUEKCVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-11-7-6-10(17-11)8-15-12(14)16-9-4-2-1-3-5-9/h1-7H,8H2,(H3,14,15,16).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine?
2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine has a molecular weight of 265.77 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine is sourced from PubChem (CID 62406052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).