2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C14H21IN4OS — CID 111517471

IUPAC2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C14H20N4OS.HI/c1-9-5-6-12(19-9)11(3)18-14(15-4)17-8-13-16-7-10(2)20-13;/h5-7,11H,8H2,1-4H3,(H2,15,17,18);1H
InChIKeyCARBPMHMPKYMQK-UHFFFAOYSA-N
MW420.32 g/mol
LogP3.40
Rot. Bonds4

About 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111517471) has the molecular formula C14H21IN4OS and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111517471
Molecular FormulaC14H21IN4OS
Molecular Weight420.32 g/mol
Exact Mass420.05
IUPAC Name2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C14H20N4OS.HI/c1-9-5-6-12(19-9)11(3)18-14(15-4)17-8-13-16-7-10(2)20-13;/h5-7,11H,8H2,1-4H3,(H2,15,17,18);1H
InChIKeyCARBPMHMPKYMQK-UHFFFAOYSA-N
XLogP3.40
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111492534
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516004
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111518048
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518641
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-(2-ethylbutyl)-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111984758
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119133116
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111517471) is 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is CARBPMHMPKYMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS.HI/c1-9-5-6-12(19-9)11(3)18-14(15-4)17-8-13-16-7-10(2)20-13;/h5-7,11H,8H2,1-4H3,(H2,15,17,18);1H.
What are the key properties of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 420.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111517471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).