1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine

C16H20N4S — CID 110983182

IUPAC1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1nc(-c2ccccc2)cs1)NCC
InChIInChI=1S/C16H20N4S/c1-3-10-18-16(17-4-2)19-11-15-20-14(12-21-15)13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3,(H2,17,18,19)
InChIKeyWZYMSUPSTPAQIX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.05
Rot. Bonds6

About 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine

1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 110983182) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
PubChem CID110983182
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1nc(-c2ccccc2)cs1)NCC
InChIInChI=1S/C16H20N4S/c1-3-10-18-16(17-4-2)19-11-15-20-14(12-21-15)13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3,(H2,17,18,19)
InChIKeyWZYMSUPSTPAQIX-UHFFFAOYSA-N
XLogP3.05
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.05
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111895605
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109416855
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111893179
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111392795
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111672079
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111261165
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111022181
4-acetyl-N-ethyl-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964038
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109494091
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111656352
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109428647
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine (CID 110983182) is 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1nc(-c2ccccc2)cs1)NCC.
What is the InChIKey of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is WZYMSUPSTPAQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-3-10-18-16(17-4-2)19-11-15-20-14(12-21-15)13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 300.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110983182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).