1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea

C17H18N4OS2 — CID 45216290

IUPAC1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea
SMILESCc1ccccc1-c1nnc(NC(=O)NC(C)Cc2cccs2)s1
InChIInChI=1S/C17H18N4OS2/c1-11-6-3-4-8-14(11)15-20-21-17(24-15)19-16(22)18-12(2)10-13-7-5-9-23-13/h3-9,12H,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyMLDTWQZTSDESDH-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.33
Rot. Bonds5

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

1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea (PubChem CID 45216290) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea
PubChem CID45216290
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea
SMILESCc1ccccc1-c1nnc(NC(=O)NC(C)Cc2cccs2)s1
InChIInChI=1S/C17H18N4OS2/c1-11-6-3-4-8-14(11)15-20-21-17(24-15)19-16(22)18-12(2)10-13-7-5-9-23-13/h3-9,12H,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyMLDTWQZTSDESDH-UHFFFAOYSA-N
XLogP4.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
The IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea (CID 45216290) is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea is Cc1ccccc1-c1nnc(NC(=O)NC(C)Cc2cccs2)s1.
What is the InChIKey of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
The InChIKey is MLDTWQZTSDESDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11-6-3-4-8-14(11)15-20-21-17(24-15)19-16(22)18-12(2)10-13-7-5-9-23-13/h3-9,12H,10H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea has a molecular weight of 358.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea is sourced from PubChem (CID 45216290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).