1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

C16H22N4OS — CID 111038280

IUPAC1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H22N4OS/c1-2-21-10-6-9-18-16(17)19-11-14-12-22-15(20-14)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H3,17,18,19)
InChIKeyBVMRHIMUVFFTNA-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.64
Rot. Bonds8

About 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111038280) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111038280
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H22N4OS/c1-2-21-10-6-9-18-16(17)19-11-14-12-22-15(20-14)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H3,17,18,19)
InChIKeyBVMRHIMUVFFTNA-UHFFFAOYSA-N
XLogP2.64
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111406223
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038303
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975713
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038310
1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290
1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038270
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 109394754

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111038280) is 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is CCOCCCN/C(N)=N/Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is BVMRHIMUVFFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-2-21-10-6-9-18-16(17)19-11-14-12-22-15(20-14)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H3,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 318.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111038280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).