1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide

C17H26IN3S — CID 111858285

IUPAC1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(SC2(C/N=C(\N)NC3CC3)CCCC2)cc1.I
InChIInChI=1S/C17H25N3S.HI/c1-13-4-8-15(9-5-13)21-17(10-2-3-11-17)12-19-16(18)20-14-6-7-14;/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H3,18,19,20);1H
InChIKeyOSHYEDHKJZGMKG-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.08
Rot. Bonds5

About 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide

1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide (PubChem CID 111858285) has the molecular formula C17H26IN3S and a molecular weight of 431.39 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide
PubChem CID111858285
Molecular FormulaC17H26IN3S
Molecular Weight431.39 g/mol
Exact Mass431.09
IUPAC Name1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(SC2(C/N=C(\N)NC3CC3)CCCC2)cc1.I
InChIInChI=1S/C17H25N3S.HI/c1-13-4-8-15(9-5-13)21-17(10-2-3-11-17)12-19-16(18)20-14-6-7-14;/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H3,18,19,20);1H
InChIKeyOSHYEDHKJZGMKG-UHFFFAOYSA-N
XLogP4.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.08
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-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
CID 111858286
1-cyclopropyl-1-methyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
CID 110031509
2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119149339
ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
1-cyclopropyl-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine
CID 107265845
2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111859747
1-cyclopropyl-2-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111422983
1-cyclopropyl-2-[(1-ethylcyclopentyl)methyl]guanidine
CID 103763188
1-cyclopropyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110926110
1-cyclohexyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043745
1-cyclohexyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074110
2-amino-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]acetamide;hydrochloride
CID 119344397

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide (CID 111858285) is 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide is Cc1ccc(SC2(C/N=C(\N)NC3CC3)CCCC2)cc1.I.
What is the InChIKey of 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide?
The InChIKey is OSHYEDHKJZGMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S.HI/c1-13-4-8-15(9-5-13)21-17(10-2-3-11-17)12-19-16(18)20-14-6-7-14;/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide?
1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide has a molecular weight of 431.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111858285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).