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

C18H24N4O2S2 — CID 111141093

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O2S2/c1-3-19-18(22-15-9-10-26(23,24)12-15)20-11-16-13(2)21-17(25-16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H2,19,20,22)
InChIKeyMZECECJWAAOHMD-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.36
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111141093) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111141093
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O2S2/c1-3-19-18(22-15-9-10-26(23,24)12-15)20-11-16-13(2)21-17(25-16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H2,19,20,22)
InChIKeyMZECECJWAAOHMD-UHFFFAOYSA-N
XLogP2.36
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141092
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141536
1-(cyclopropylmethyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111868368
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140537
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
N-[2-[[N-ethyl-N'-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927326
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111143556
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
CID 111849852
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111140611

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111141093) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is MZECECJWAAOHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-3-19-18(22-15-9-10-26(23,24)12-15)20-11-16-13(2)21-17(25-16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 392.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111141093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).