1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C19H25IN4S — CID 111068488

IUPAC1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCSCC3)cc2)cc1.I
InChIInChI=1S/C19H24N4S.HI/c1-15-2-6-17(7-3-15)22-19(20)21-14-16-4-8-18(9-5-16)23-10-12-24-13-11-23;/h2-9H,10-14H2,1H3,(H3,20,21,22);1H
InChIKeyWHWGPVHANSSHSI-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.09
Rot. Bonds4

About 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111068488) has the molecular formula C19H25IN4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111068488
Molecular FormulaC19H25IN4S
Molecular Weight468.41 g/mol
Exact Mass468.08
IUPAC Name1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCSCC3)cc2)cc1.I
InChIInChI=1S/C19H24N4S.HI/c1-15-2-6-17(7-3-15)22-19(20)21-14-16-4-8-18(9-5-16)23-10-12-24-13-11-23;/h2-9H,10-14H2,1H3,(H3,20,21,22);1H
InChIKeyWHWGPVHANSSHSI-UHFFFAOYSA-N
XLogP4.09
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
CID 11757705
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
1-(4-methylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052504
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111068517
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048752
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111068488) is 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccc(N3CCSCC3)cc2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WHWGPVHANSSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.HI/c1-15-2-6-17(7-3-15)22-19(20)21-14-16-4-8-18(9-5-16)23-10-12-24-13-11-23;/h2-9H,10-14H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111068488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).