1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

C13H12N4O2S2 — CID 31225388

IUPAC1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(CNC(=O)Nc2nnc(-c3cccs3)s2)o1
InChIInChI=1S/C13H12N4O2S2/c1-8-4-5-9(19-8)7-14-12(18)15-13-17-16-11(21-13)10-3-2-6-20-10/h2-6H,7H2,1H3,(H2,14,15,17,18)
InChIKeySUXXIHAFCZIOIO-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.49
Rot. Bonds4

About 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 31225388) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID31225388
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(CNC(=O)Nc2nnc(-c3cccs3)s2)o1
InChIInChI=1S/C13H12N4O2S2/c1-8-4-5-9(19-8)7-14-12(18)15-13-17-16-11(21-13)10-3-2-6-20-10/h2-6H,7H2,1H3,(H2,14,15,17,18)
InChIKeySUXXIHAFCZIOIO-UHFFFAOYSA-N
XLogP3.49
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 31225388) is 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is Cc1ccc(CNC(=O)Nc2nnc(-c3cccs3)s2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SUXXIHAFCZIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-8-4-5-9(19-8)7-14-12(18)15-13-17-16-11(21-13)10-3-2-6-20-10/h2-6H,7H2,1H3,(H2,14,15,17,18).
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 320.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 31225388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).