1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C14H15Cl2N3S — CID 111026517

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCC(N/C(N)=N/Cc1cccs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3S/c1-9(12-5-4-10(15)7-13(12)16)19-14(17)18-8-11-3-2-6-20-11/h2-7,9H,8H2,1H3,(H3,17,18,19)
InChIKeyWAYBHTPSYMRKSG-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.22
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111026517) has the molecular formula C14H15Cl2N3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111026517
Molecular FormulaC14H15Cl2N3S
Molecular Weight328.27 g/mol
Exact Mass327.04
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCC(N/C(N)=N/Cc1cccs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3S/c1-9(12-5-4-10(15)7-13(12)16)19-14(17)18-8-11-3-2-6-20-11/h2-7,9H,8H2,1H3,(H3,17,18,19)
InChIKeyWAYBHTPSYMRKSG-UHFFFAOYSA-N
XLogP4.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.22
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

1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111822136
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058274
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817516
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066072
1-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031706

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111026517) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is CC(N/C(N)=N/Cc1cccs1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is WAYBHTPSYMRKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S/c1-9(12-5-4-10(15)7-13(12)16)19-14(17)18-8-11-3-2-6-20-11/h2-7,9H,8H2,1H3,(H3,17,18,19).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 328.27 g/mol, XLogP of 4.22, 4 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-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111026517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).