1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine

C13H21N3O3S — CID 91660388

IUPAC1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)NCC1CCCCS1(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-14-13(15-9-11-5-4-7-19-11)16-10-12-6-2-3-8-20(12,17)18/h4-5,7,12H,2-3,6,8-10H2,1H3,(H2,14,15,16)
InChIKeyUXAQAHZPBRIPLG-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.91
Rot. Bonds4

About 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine

1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine (PubChem CID 91660388) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
PubChem CID91660388
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)NCC1CCCCS1(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-14-13(15-9-11-5-4-7-19-11)16-10-12-6-2-3-8-20(12,17)18/h4-5,7,12H,2-3,6,8-10H2,1H3,(H2,14,15,16)
InChIKeyUXAQAHZPBRIPLG-UHFFFAOYSA-N
XLogP0.91
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-2-yl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 81039089
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
1-(furan-2-ylmethyl)-3-[(2-methoxycyclopentyl)methyl]-2-methylguanidine
CID 86782106
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119114439
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744
1-(furan-2-ylmethyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110934528
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 56801277
5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 120662694
1-(furan-2-ylmethyl)-2-methyl-3-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine
CID 120972939
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111122374
1-(furan-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 110934708

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine (CID 91660388) is 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccco1)NCC1CCCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The InChIKey is UXAQAHZPBRIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-14-13(15-9-11-5-4-7-19-11)16-10-12-6-2-3-8-20(12,17)18/h4-5,7,12H,2-3,6,8-10H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine has a molecular weight of 299.40 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-2-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 91660388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).