1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride

C9H14ClN3S — CID 138398183

IUPAC1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride
SMILESCl.N/C(=N\CCS)Nc1ccccc1
InChIInChI=1S/C9H13N3S.ClH/c10-9(11-6-7-13)12-8-4-2-1-3-5-8;/h1-5,13H,6-7H2,(H3,10,11,12);1H
InChIKeyQBHDPXMCICACTD-UHFFFAOYSA-N
MW231.75 g/mol
LogP1.76
Rot. Bonds3

About 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride

1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride (PubChem CID 138398183) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride
PubChem CID138398183
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride
SMILESCl.N/C(=N\CCS)Nc1ccccc1
InChIInChI=1S/C9H13N3S.ClH/c10-9(11-6-7-13)12-8-4-2-1-3-5-8;/h1-5,13H,6-7H2,(H3,10,11,12);1H
InChIKeyQBHDPXMCICACTD-UHFFFAOYSA-N
XLogP1.76
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-dodecyl-1-phenylguanidine
CID 101076594
1-phenyl-2-(2-sulfamoylethyl)guanidine
CID 62364508
2-benzyl-1-phenylguanidine
CID 12910062
1-phenyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110912467
2-(2,2-diphenylethyl)-1-phenylguanidine
CID 110924821
1-phenyl-2-(2-pyridin-2-ylethyl)guanidine
CID 62363835
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
2-[2-(2-chlorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110925966
1-phenyl-2-(2-thiophen-3-ylethyl)guanidine
CID 55063925

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride?
The IUPAC name of 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride (CID 138398183) is 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride?
The canonical SMILES for 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride is Cl.N/C(=N\CCS)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride?
The InChIKey is QBHDPXMCICACTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S.ClH/c10-9(11-6-7-13)12-8-4-2-1-3-5-8;/h1-5,13H,6-7H2,(H3,10,11,12);1H.
What are the key properties of 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride?
1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride has a molecular weight of 231.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride is sourced from PubChem (CID 138398183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).