1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine

C15H25N3O3S — CID 119161716

IUPAC1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(O)CCSC1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C15H25N3O3S/c1-11-4-5-12(21-11)14(2,19)8-17-13(16-3)18-9-15(20)6-7-22-10-15/h4-5,19-20H,6-10H2,1-3H3,(H2,16,17,18)
InChIKeyPNOMGJGCXQJYSQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.83
Rot. Bonds5

About 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine

1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine (PubChem CID 119161716) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
PubChem CID119161716
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(O)CCSC1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C15H25N3O3S/c1-11-4-5-12(21-11)14(2,19)8-17-13(16-3)18-9-15(20)6-7-22-10-15/h4-5,19-20H,6-10H2,1-3H3,(H2,16,17,18)
InChIKeyPNOMGJGCXQJYSQ-UHFFFAOYSA-N
XLogP0.83
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine (CID 119161716) is 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine is C/N=C(\NCC1(O)CCSC1)NCC(C)(O)c1ccc(C)o1.
What is the InChIKey of 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
The InChIKey is PNOMGJGCXQJYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-11-4-5-12(21-11)14(2,19)8-17-13(16-3)18-9-15(20)6-7-22-10-15/h4-5,19-20H,6-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine has a molecular weight of 327.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 119161716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).