1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide

C16H29IN4O2S — CID 109430142

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCSC1(CN/C(=N/C)NCc2nc(C)c(C)o2)CCOCC1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-5-23-16(6-8-21-9-7-16)11-19-15(17-4)18-10-14-20-12(2)13(3)22-14;/h5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyDYFHYXJWOAJRRD-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.88
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109430142) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109430142
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCSC1(CN/C(=N/C)NCc2nc(C)c(C)o2)CCOCC1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-5-23-16(6-8-21-9-7-16)11-19-15(17-4)18-10-14-20-12(2)13(3)22-14;/h5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyDYFHYXJWOAJRRD-UHFFFAOYSA-N
XLogP2.88
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.88
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'}

Analyze 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109430868
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829453
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 109430128
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428536
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430198

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide (CID 109430142) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide is CCSC1(CN/C(=N/C)NCc2nc(C)c(C)o2)CCOCC1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DYFHYXJWOAJRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-5-23-16(6-8-21-9-7-16)11-19-15(17-4)18-10-14-20-12(2)13(3)22-14;/h5-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109430142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).