1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea

C12H13ClN4O2S — CID 2248224

IUPAC1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN4O2S/c1-19-7-6-10-16-17-12(20-10)15-11(18)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H2,14,15,17,18)
InChIKeyGOIMNKWWZGOPTR-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 2248224) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID2248224
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN4O2S/c1-19-7-6-10-16-17-12(20-10)15-11(18)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H2,14,15,17,18)
InChIKeyGOIMNKWWZGOPTR-UHFFFAOYSA-N
XLogP3.02
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea (CID 2248224) is 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea is COCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is GOIMNKWWZGOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-19-7-6-10-16-17-12(20-10)15-11(18)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H2,14,15,17,18).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 312.78 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 2248224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).