1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine

C13H14N6OS — CID 174261171

IUPAC1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccco1)c1nc(-c2cnc(C)[nH]2)cs1
InChIInChI=1S/C13H14N6OS/c1-8-16-5-10(17-8)11-7-21-13(18-11)19(12(14)15)6-9-3-2-4-20-9/h2-5,7H,6H2,1H3,(H3,14,15)(H,16,17)
InChIKeyOMMOLIPLUZPKBE-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.33
Rot. Bonds4

About 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine

1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 174261171) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID174261171
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccco1)c1nc(-c2cnc(C)[nH]2)cs1
InChIInChI=1S/C13H14N6OS/c1-8-16-5-10(17-8)11-7-21-13(18-11)19(12(14)15)6-9-3-2-4-20-9/h2-5,7H,6H2,1H3,(H3,14,15)(H,16,17)
InChIKeyOMMOLIPLUZPKBE-UHFFFAOYSA-N
XLogP2.33
TPSA107.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
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-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine (CID 174261171) is 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine is [H]/N=C(\N)N(Cc1ccco1)c1nc(-c2cnc(C)[nH]2)cs1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is OMMOLIPLUZPKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-8-16-5-10(17-8)11-7-21-13(18-11)19(12(14)15)6-9-3-2-4-20-9/h2-5,7H,6H2,1H3,(H3,14,15)(H,16,17).
What are the key properties of 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine?
1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 302.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 174261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).