1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C14H21F3IN5O2S — CID 111141966

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCNc1ncccc1C(F)(F)F)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H20F3N5O2S.HI/c1-18-13(22-10-4-8-25(23,24)9-10)21-7-6-20-12-11(14(15,16)17)3-2-5-19-12;/h2-3,5,10H,4,6-9H2,1H3,(H,19,20)(H2,18,21,22);1H
InChIKeyVNNVOWZZAYJDPU-UHFFFAOYSA-N
MW507.32 g/mol
LogP1.48
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111141966) has the molecular formula C14H21F3IN5O2S and a molecular weight of 507.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
PubChem CID111141966
Molecular FormulaC14H21F3IN5O2S
Molecular Weight507.32 g/mol
Exact Mass507.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCNc1ncccc1C(F)(F)F)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H20F3N5O2S.HI/c1-18-13(22-10-4-8-25(23,24)9-10)21-7-6-20-12-11(14(15,16)17)3-2-5-19-12;/h2-3,5,10H,4,6-9H2,1H3,(H,19,20)(H2,18,21,22);1H
InChIKeyVNNVOWZZAYJDPU-UHFFFAOYSA-N
XLogP1.48
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.32
LogP ≤ 51.48
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'}

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111918625
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111141002
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111835124
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111360463
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111141966) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is C/N=C(\NCCNc1ncccc1C(F)(F)F)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is VNNVOWZZAYJDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2S.HI/c1-18-13(22-10-4-8-25(23,24)9-10)21-7-6-20-12-11(14(15,16)17)3-2-5-19-12;/h2-3,5,10H,4,6-9H2,1H3,(H,19,20)(H2,18,21,22);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 507.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111141966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).