1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine

C14H17ClN4OS — CID 111806970

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCc1nc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cs1
InChIInChI=1S/C14H17ClN4OS/c1-3-13-18-10(8-21-13)7-17-14(16)19-9-4-5-12(20-2)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H3,16,17,19)
InChIKeySZTKGKKWGOANCF-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.29
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111806970) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111806970
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCc1nc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cs1
InChIInChI=1S/C14H17ClN4OS/c1-3-13-18-10(8-21-13)7-17-14(16)19-9-4-5-12(20-2)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H3,16,17,19)
InChIKeySZTKGKKWGOANCF-UHFFFAOYSA-N
XLogP3.29
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817401
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111806970) is 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine is CCc1nc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cs1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is SZTKGKKWGOANCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-3-13-18-10(8-21-13)7-17-14(16)19-9-4-5-12(20-2)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H3,16,17,19).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 324.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111806970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).