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

C20H34IN5O2S — CID 111763730

IUPAC1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCCSC)CC1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-3-12-24-13-9-18(10-14-24)23-20(21-11-4-15-28-2)22-16-17-5-7-19(8-6-17)25(26)27;/h5-8,18H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyPGPINSBIDCUFFE-UHFFFAOYSA-N
MW535.50 g/mol
LogP3.88
Rot. Bonds10

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

1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111763730) has the molecular formula C20H34IN5O2S and a molecular weight of 535.50 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111763730
Molecular FormulaC20H34IN5O2S
Molecular Weight535.50 g/mol
Exact Mass535.15
IUPAC Name1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCCSC)CC1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-3-12-24-13-9-18(10-14-24)23-20(21-11-4-15-28-2)22-16-17-5-7-19(8-6-17)25(26)27;/h5-8,18H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyPGPINSBIDCUFFE-UHFFFAOYSA-N
XLogP3.88
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
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-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979372
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111345931
1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111766716
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763766
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019259
1-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111763730) is 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCCSC)CC1.I.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is PGPINSBIDCUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S.HI/c1-3-12-24-13-9-18(10-14-24)23-20(21-11-4-15-28-2)22-16-17-5-7-19(8-6-17)25(26)27;/h5-8,18H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111763730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).