1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

C14H25IN4O2S2 — CID 111141982

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NC2CCS(=O)(=O)C2)sc1C.I
InChIInChI=1S/C14H24N4O2S2.HI/c1-4-12-10(2)21-13(18-12)5-7-16-14(15-3)17-11-6-8-22(19,20)9-11;/h11H,4-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyUVSNVYZHSGMVAN-UHFFFAOYSA-N
MW472.42 g/mol
LogP1.53
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111141982) has the molecular formula C14H25IN4O2S2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111141982
Molecular FormulaC14H25IN4O2S2
Molecular Weight472.42 g/mol
Exact Mass472.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NC2CCS(=O)(=O)C2)sc1C.I
InChIInChI=1S/C14H24N4O2S2.HI/c1-4-12-10(2)21-13(18-12)5-7-16-14(15-3)17-11-6-8-22(19,20)9-11;/h11H,4-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyUVSNVYZHSGMVAN-UHFFFAOYSA-N
XLogP1.53
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910522
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111835124
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111142053
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 109470866
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474885
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111141982) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NC2CCS(=O)(=O)C2)sc1C.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is UVSNVYZHSGMVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2.HI/c1-4-12-10(2)21-13(18-12)5-7-16-14(15-3)17-11-6-8-22(19,20)9-11;/h11H,4-9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 1.53, 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-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).