2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C15H22N4OS — CID 97056021

IUPAC2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1ncc(C)s1)N[C@@H](C)c1ccc(C)o1
InChIInChI=1S/C15H22N4OS/c1-10-5-6-13(20-10)12(3)19-15(16-4)17-8-7-14-18-9-11(2)21-14/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyJSKNLFKBVCSHAO-LBPRGKRZSA-N
MW306.44 g/mol
LogP2.82
Rot. Bonds5

About 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 97056021) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID97056021
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1ncc(C)s1)N[C@@H](C)c1ccc(C)o1
InChIInChI=1S/C15H22N4OS/c1-10-5-6-13(20-10)12(3)19-15(16-4)17-8-7-14-18-9-11(2)21-14/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyJSKNLFKBVCSHAO-LBPRGKRZSA-N
XLogP2.82
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 97056021) is 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is C/N=C(\NCCc1ncc(C)s1)N[C@@H](C)c1ccc(C)o1.
What is the InChIKey of 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is JSKNLFKBVCSHAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-10-5-6-13(20-10)12(3)19-15(16-4)17-8-7-14-18-9-11(2)21-14/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 306.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 97056021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).