1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine

C17H20N4S — CID 111849852

IUPAC1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1sc(-c2ccccc2)nc1C)NCC
InChIInChI=1S/C17H20N4S/c1-4-11-19-17(18-5-2)20-12-15-13(3)21-16(22-15)14-9-7-6-8-10-14/h1,6-10H,5,11-12H2,2-3H3,(H2,18,19,20)
InChIKeyZDHGWZQEUFRIDT-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.81
Rot. Bonds5

About 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine

1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine (PubChem CID 111849852) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
PubChem CID111849852
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1sc(-c2ccccc2)nc1C)NCC
InChIInChI=1S/C17H20N4S/c1-4-11-19-17(18-5-2)20-12-15-13(3)21-16(22-15)14-9-7-6-8-10-14/h1,6-10H,5,11-12H2,2-3H3,(H2,18,19,20)
InChIKeyZDHGWZQEUFRIDT-UHFFFAOYSA-N
XLogP2.81
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.81
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
1-(cyclopropylmethyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111868368
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111716148
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193412
N-[2-[[N-ethyl-N'-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927326
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111223964
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111532513
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111141093
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141092
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111099473
N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111385910
1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine
CID 111260173

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine (CID 111849852) is 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1sc(-c2ccccc2)nc1C)NCC.
What is the InChIKey of 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine?
The InChIKey is ZDHGWZQEUFRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-4-11-19-17(18-5-2)20-12-15-13(3)21-16(22-15)14-9-7-6-8-10-14/h1,6-10H,5,11-12H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine has a molecular weight of 312.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111849852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).