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

C14H22IN5OS — CID 119163268

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1sc(C)nc1C)NCc1c(C)noc1C.I
InChIInChI=1S/C14H21N5OS.HI/c1-8-12(10(3)20-19-8)6-16-14(15-5)17-7-13-9(2)18-11(4)21-13;/h6-7H2,1-5H3,(H2,15,16,17);1H
InChIKeyHTWJVSUSBMPJDQ-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.85
Rot. Bonds4

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

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119163268) has the molecular formula C14H22IN5OS and a molecular weight of 435.34 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119163268
Molecular FormulaC14H22IN5OS
Molecular Weight435.34 g/mol
Exact Mass435.06
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1sc(C)nc1C)NCc1c(C)noc1C.I
InChIInChI=1S/C14H21N5OS.HI/c1-8-12(10(3)20-19-8)6-16-14(15-5)17-7-13-9(2)18-11(4)21-13;/h6-7H2,1-5H3,(H2,15,16,17);1H
InChIKeyHTWJVSUSBMPJDQ-UHFFFAOYSA-N
XLogP2.85
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.85
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 119151628
1-(cyclopropylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149389
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 111772592
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111772639
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146190
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119163294
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111775485
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111772785
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 111977674
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404080
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111774090

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide (CID 119163268) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1sc(C)nc1C)NCc1c(C)noc1C.I.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HTWJVSUSBMPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS.HI/c1-8-12(10(3)20-19-8)6-16-14(15-5)17-7-13-9(2)18-11(4)21-13;/h6-7H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 435.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119163268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).