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

C16H22ClIN4OS — CID 111372070

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C16H21ClN4OS.HI/c1-11-12(2)22-15(21-11)10-20-16(18-3)19-8-9-23-14-6-4-13(17)5-7-14;/h4-7H,8-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyRLYACFNGSRINHD-UHFFFAOYSA-N
MW480.80 g/mol
LogP4.02
Rot. Bonds6

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111372070) has the molecular formula C16H22ClIN4OS and a molecular weight of 480.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111372070
Molecular FormulaC16H22ClIN4OS
Molecular Weight480.80 g/mol
Exact Mass480.02
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C16H21ClN4OS.HI/c1-11-12(2)22-15(21-11)10-20-16(18-3)19-8-9-23-14-6-4-13(17)5-7-14;/h4-7H,8-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyRLYACFNGSRINHD-UHFFFAOYSA-N
XLogP4.02
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.80
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111371971
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109430726
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109430727
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 75424993
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
CID 111233712
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431227
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258831
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 109429588
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111372070) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCSc1ccc(Cl)cc1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RLYACFNGSRINHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS.HI/c1-11-12(2)22-15(21-11)10-20-16(18-3)19-8-9-23-14-6-4-13(17)5-7-14;/h4-7H,8-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 480.80 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111372070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).