2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C16H21N3OS — CID 111046053

IUPAC2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C16H21N3OS/c1-11(2)20-14-7-5-13(6-8-14)19-16(17)18-10-15-9-4-12(3)21-15/h4-9,11H,10H2,1-3H3,(H3,17,18,19)
InChIKeyGVVMHKYMMIMQKH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.77
Rot. Bonds5

About 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111046053) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111046053
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C16H21N3OS/c1-11(2)20-14-7-5-13(6-8-14)19-16(17)18-10-15-9-4-12(3)21-15/h4-9,11H,10H2,1-3H3,(H3,17,18,19)
InChIKeyGVVMHKYMMIMQKH-UHFFFAOYSA-N
XLogP3.77
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[(4,6-dimethyl-3-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 122098120
2-[(2-methylpyrimidin-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119119967
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111802395
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111034506

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111046053) is 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is Cc1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is GVVMHKYMMIMQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)20-14-7-5-13(6-8-14)19-16(17)18-10-15-9-4-12(3)21-15/h4-9,11H,10H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 303.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111046053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).