1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine

C14H15ClIN3OS — CID 111098751

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(I)s2)cc1Cl
InChIInChI=1S/C14H15ClIN3OS/c1-20-12-4-2-9(8-11(12)15)19-14(17)18-7-6-10-3-5-13(16)21-10/h2-5,8H,6-7H2,1H3,(H3,17,18,19)
InChIKeyAYUFGKWNCDJXSJ-UHFFFAOYSA-N
MW435.72 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine (PubChem CID 111098751) has the molecular formula C14H15ClIN3OS and a molecular weight of 435.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine
PubChem CID111098751
Molecular FormulaC14H15ClIN3OS
Molecular Weight435.72 g/mol
Exact Mass434.97
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(I)s2)cc1Cl
InChIInChI=1S/C14H15ClIN3OS/c1-20-12-4-2-9(8-11(12)15)19-14(17)18-7-6-10-3-5-13(16)21-10/h2-5,8H,6-7H2,1H3,(H3,17,18,19)
InChIKeyAYUFGKWNCDJXSJ-UHFFFAOYSA-N
XLogP3.98
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 53.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine (CID 111098751) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine is COc1ccc(N/C(N)=N/CCc2ccc(I)s2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine?
The InChIKey is AYUFGKWNCDJXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3OS/c1-20-12-4-2-9(8-11(12)15)19-14(17)18-7-6-10-3-5-13(16)21-10/h2-5,8H,6-7H2,1H3,(H3,17,18,19).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine has a molecular weight of 435.72 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine is sourced from PubChem (CID 111098751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).