1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

C16H18N6O2S — CID 46997295

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(OCc2nnc(NC(=O)NCCc3cnc[nH]3)s2)cc1
InChIInChI=1S/C16H18N6O2S/c1-11-2-4-13(5-3-11)24-9-14-21-22-16(25-14)20-15(23)18-7-6-12-8-17-10-19-12/h2-5,8,10H,6-7,9H2,1H3,(H,17,19)(H2,18,20,22,23)
InChIKeyHQNDAOPHFAFHRX-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 46997295) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID46997295
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(OCc2nnc(NC(=O)NCCc3cnc[nH]3)s2)cc1
InChIInChI=1S/C16H18N6O2S/c1-11-2-4-13(5-3-11)24-9-14-21-22-16(25-14)20-15(23)18-7-6-12-8-17-10-19-12/h2-5,8,10H,6-7,9H2,1H3,(H,17,19)(H2,18,20,22,23)
InChIKeyHQNDAOPHFAFHRX-UHFFFAOYSA-N
XLogP2.51
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 46997295) is 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(OCc2nnc(NC(=O)NCCc3cnc[nH]3)s2)cc1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is HQNDAOPHFAFHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-11-2-4-13(5-3-11)24-9-14-21-22-16(25-14)20-15(23)18-7-6-12-8-17-10-19-12/h2-5,8,10H,6-7,9H2,1H3,(H,17,19)(H2,18,20,22,23).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 358.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 46997295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).