1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine

C13H19Cl2N3S — CID 111800726

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
SMILESCSCCC/N=C(\N)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2N3S/c1-9(11-5-4-10(14)8-12(11)15)18-13(16)17-6-3-7-19-2/h4-5,8-9H,3,6-7H2,1-2H3,(H3,16,17,18)
InChIKeyXJZLMSJVXKHUEF-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.71
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine (PubChem CID 111800726) has the molecular formula C13H19Cl2N3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
PubChem CID111800726
Molecular FormulaC13H19Cl2N3S
Molecular Weight320.29 g/mol
Exact Mass319.07
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
SMILESCSCCC/N=C(\N)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2N3S/c1-9(11-5-4-10(14)8-12(11)15)18-13(16)17-6-3-7-19-2/h4-5,8-9H,3,6-7H2,1-2H3,(H3,16,17,18)
InChIKeyXJZLMSJVXKHUEF-UHFFFAOYSA-N
XLogP3.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.71
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'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111044747
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041357
tert-butyl N-[4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027016
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine (CID 111800726) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine is CSCCC/N=C(\N)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine?
The InChIKey is XJZLMSJVXKHUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3S/c1-9(11-5-4-10(14)8-12(11)15)18-13(16)17-6-3-7-19-2/h4-5,8-9H,3,6-7H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine has a molecular weight of 320.29 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111800726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).