1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H25IN4O3S — CID 111190367

IUPAC1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(\NCc2cccs2)NC2CCC(O)CC2)cc1
InChIInChI=1S/C19H24N4O3S.HI/c24-17-9-5-15(6-10-17)22-19(21-13-18-2-1-11-27-18)20-12-14-3-7-16(8-4-14)23(25)26;/h1-4,7-8,11,15,17,24H,5-6,9-10,12-13H2,(H2,20,21,22);1H
InChIKeyBGJOIJGTZJXMEY-UHFFFAOYSA-N
MW516.41 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111190367) has the molecular formula C19H25IN4O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111190367
Molecular FormulaC19H25IN4O3S
Molecular Weight516.41 g/mol
Exact Mass516.07
IUPAC Name1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(\NCc2cccs2)NC2CCC(O)CC2)cc1
InChIInChI=1S/C19H24N4O3S.HI/c24-17-9-5-15(6-10-17)22-19(21-13-18-2-1-11-27-18)20-12-14-3-7-16(8-4-14)23(25)26;/h1-4,7-8,11,15,17,24H,5-6,9-10,12-13H2,(H2,20,21,22);1H
InChIKeyBGJOIJGTZJXMEY-UHFFFAOYSA-N
XLogP3.81
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111316114
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111978938
1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979372
1-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111906960
1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111266043
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111255385
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111369343

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111190367) is 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is I.O=[N+]([O-])c1ccc(C/N=C(\NCc2cccs2)NC2CCC(O)CC2)cc1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BGJOIJGTZJXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.HI/c24-17-9-5-15(6-10-17)22-19(21-13-18-2-1-11-27-18)20-12-14-3-7-16(8-4-14)23(25)26;/h1-4,7-8,11,15,17,24H,5-6,9-10,12-13H2,(H2,20,21,22);1H.
What are the key properties of 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111190367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).