1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine

C19H26N4O2S2 — CID 111140611

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(-c2ccc(C)cc2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S2/c1-3-20-19(23-17-9-11-27(24,25)13-17)21-10-8-16-12-26-18(22-16)15-6-4-14(2)5-7-15/h4-7,12,17H,3,8-11,13H2,1-2H3,(H2,20,21,23)
InChIKeyOCHPEYIRTBHDDV-UHFFFAOYSA-N
MW406.58 g/mol
LogP2.40
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine (PubChem CID 111140611) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
PubChem CID111140611
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(-c2ccc(C)cc2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S2/c1-3-20-19(23-17-9-11-27(24,25)13-17)21-10-8-16-12-26-18(22-16)15-6-4-14(2)5-7-15/h4-7,12,17H,3,8-11,13H2,1-2H3,(H2,20,21,23)
InChIKeyOCHPEYIRTBHDDV-UHFFFAOYSA-N
XLogP2.40
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.40
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-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111190156
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401195
1-cyclopropyl-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110989379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815676
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111142884
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
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine (CID 111140611) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine is CCN/C(=N\CCc1csc(-c2ccc(C)cc2)n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The InChIKey is OCHPEYIRTBHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-3-20-19(23-17-9-11-27(24,25)13-17)21-10-8-16-12-26-18(22-16)15-6-4-14(2)5-7-15/h4-7,12,17H,3,8-11,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine has a molecular weight of 406.58 g/mol, XLogP of 2.40, 6 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-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111140611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).