1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

C19H31IN4S — CID 111067617

IUPAC1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2(N3CCSCC3)CCCC2)cc1C.I
InChIInChI=1S/C19H30N4S.HI/c1-15-5-6-17(13-16(15)2)22-18(20)21-14-19(7-3-4-8-19)23-9-11-24-12-10-23;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H3,20,21,22);1H
InChIKeyRLVBJZCXHWUDBQ-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.01
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111067617) has the molecular formula C19H31IN4S and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111067617
Molecular FormulaC19H31IN4S
Molecular Weight474.46 g/mol
Exact Mass474.13
IUPAC Name1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2(N3CCSCC3)CCCC2)cc1C.I
InChIInChI=1S/C19H30N4S.HI/c1-15-5-6-17(13-16(15)2)22-18(20)21-14-19(7-3-4-8-19)23-9-11-24-12-10-23;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H3,20,21,22);1H
InChIKeyRLVBJZCXHWUDBQ-UHFFFAOYSA-N
XLogP4.01
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067632
1-(2-methoxyphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111067593
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
1-propyl-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111811626
1-pyridin-2-yl-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 119147612
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804037
1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099393
N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111067655
1-(2-methylprop-2-enyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111811622
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
1-(3,4-dimethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058301

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (CID 111067617) is 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC2(N3CCSCC3)CCCC2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is RLVBJZCXHWUDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4S.HI/c1-15-5-6-17(13-16(15)2)22-18(20)21-14-19(7-3-4-8-19)23-9-11-24-12-10-23;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 474.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111067617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).