methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide

C12H15IN4O2S2 — CID 67807358

IUPACmethyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide
SMILESCSC(N)=Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.I
InChIInChI=1S/C12H14N4O2S2.HI/c1-7(17)14-5-8-3-4-10(18-8)9-6-20-12(15-9)16-11(13)19-2;/h3-4,6H,5H2,1-2H3,(H,14,17)(H2,13,15,16);1H
InChIKeyYOWJDHYFBIQAJB-UHFFFAOYSA-N
MW438.32 g/mol
LogP2.97
Rot. Bonds4

About methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide

methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide (PubChem CID 67807358) has the molecular formula C12H15IN4O2S2 and a molecular weight of 438.32 g/mol. Its IUPAC name is methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide
PubChem CID67807358
Molecular FormulaC12H15IN4O2S2
Molecular Weight438.32 g/mol
Exact Mass437.97
IUPAC Namemethyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide
SMILESCSC(N)=Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.I
InChIInChI=1S/C12H14N4O2S2.HI/c1-7(17)14-5-8-3-4-10(18-8)9-6-20-12(15-9)16-11(13)19-2;/h3-4,6H,5H2,1-2H3,(H,14,17)(H2,13,15,16);1H
InChIKeyYOWJDHYFBIQAJB-UHFFFAOYSA-N
XLogP2.97
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[[5-[2-[[amino-(4-methoxyanilino)methylidene]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 67808925
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 51263114
N-[[5-[2-(4-methylanilino)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 31978588
N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54210566
N-[[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 17464665
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[[5-(2-benzyl-1,3-thiazol-4-yl)furan-2-yl]methyl]acetamide
CID 32618019
(2R)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-aminopropanamide;hydrochloride
CID 119274954
N-[[5-[2-(2-aminoethyliminomethylamino)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 67768656
N-[[5-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 17460448
2-[4-[5-[(dimethylsulfamoylamino)methyl]furan-2-yl]-1,3-thiazol-2-yl]guanidine
CID 15704152
N-[[5-[2-(3-methoxypropyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 47411263

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide (CID 67807358) is methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide is CSC(N)=Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.I.
What is the InChIKey of methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide?
The InChIKey is YOWJDHYFBIQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2.HI/c1-7(17)14-5-8-3-4-10(18-8)9-6-20-12(15-9)16-11(13)19-2;/h3-4,6H,5H2,1-2H3,(H,14,17)(H2,13,15,16);1H.
What are the key properties of methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide?
methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 67807358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).