2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide

C15H32IN3O2S — CID 109468034

IUPAC2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC1CCS(=O)(=O)CC1.I
InChIInChI=1S/C15H31N3O2S.HI/c1-2-3-4-5-6-7-10-17-15(16)18-13-14-8-11-21(19,20)12-9-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyYUWVTWCHOSFZTP-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.69
Rot. Bonds9

About 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide

2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide (PubChem CID 109468034) has the molecular formula C15H32IN3O2S and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
PubChem CID109468034
Molecular FormulaC15H32IN3O2S
Molecular Weight445.41 g/mol
Exact Mass445.13
IUPAC Name2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC1CCS(=O)(=O)CC1.I
InChIInChI=1S/C15H31N3O2S.HI/c1-2-3-4-5-6-7-10-17-15(16)18-13-14-8-11-21(19,20)12-9-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyYUWVTWCHOSFZTP-UHFFFAOYSA-N
XLogP2.69
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
1-(2-butoxyethyl)-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111075034
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine
CID 143412154
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
2-[[amino-(hexylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032059
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide (CID 109468034) is 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/CC1CCS(=O)(=O)CC1.I.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide?
The InChIKey is YUWVTWCHOSFZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S.HI/c1-2-3-4-5-6-7-10-17-15(16)18-13-14-8-11-21(19,20)12-9-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide?
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide has a molecular weight of 445.41 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 109468034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).