1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C14H18IN3S — CID 111045993

IUPAC1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccc(C)s2)c1.I
InChIInChI=1S/C14H17N3S.HI/c1-10-4-3-5-12(8-10)17-14(15)16-9-13-7-6-11(2)18-13;/h3-8H,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyCVMGNTSMTKKCQN-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.91
Rot. Bonds3

About 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111045993) has the molecular formula C14H18IN3S and a molecular weight of 387.29 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111045993
Molecular FormulaC14H18IN3S
Molecular Weight387.29 g/mol
Exact Mass387.03
IUPAC Name1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccc(C)s2)c1.I
InChIInChI=1S/C14H17N3S.HI/c1-10-4-3-5-12(8-10)17-14(15)16-9-13-7-6-11(2)18-13;/h3-8H,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyCVMGNTSMTKKCQN-UHFFFAOYSA-N
XLogP3.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111066974
2-[(5-ethylthiophen-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110925540
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-methylphenyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 119142397
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111046053
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111045993) is 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2ccc(C)s2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is CVMGNTSMTKKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S.HI/c1-10-4-3-5-12(8-10)17-14(15)16-9-13-7-6-11(2)18-13;/h3-8H,9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 387.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).