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

C18H29IN4O3S — CID 111979372

IUPAC1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCSCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-26-12-2-11-19-18(21-15-5-9-17(23)10-6-15)20-13-14-3-7-16(8-4-14)22(24)25;/h3-4,7-8,15,17,23H,2,5-6,9-13H2,1H3,(H2,19,20,21);1H
InChIKeyRHZWDQGPBXYWNG-UHFFFAOYSA-N
MW508.43 g/mol
LogP3.30
Rot. Bonds8

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

1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111979372) has the molecular formula C18H29IN4O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111979372
Molecular FormulaC18H29IN4O3S
Molecular Weight508.43 g/mol
Exact Mass508.10
IUPAC Name1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCSCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-26-12-2-11-19-18(21-15-5-9-17(23)10-6-15)20-13-14-3-7-16(8-4-14)22(24)25;/h3-4,7-8,15,17,23H,2,5-6,9-13H2,1H3,(H2,19,20,21);1H
InChIKeyRHZWDQGPBXYWNG-UHFFFAOYSA-N
XLogP3.30
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370
1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763730
1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111766716
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111345931
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111978938
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111190367
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111979372) is 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CSCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is RHZWDQGPBXYWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.HI/c1-26-12-2-11-19-18(21-15-5-9-17(23)10-6-15)20-13-14-3-7-16(8-4-14)22(24)25;/h3-4,7-8,15,17,23H,2,5-6,9-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111979372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).