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

C11H11ClN4O2S — CID 734404

IUPAC1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN4O2S/c1-18-6-9-15-16-11(19-9)14-10(17)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,16,17)
InChIKeyIEVMBXAZSKWLQP-UHFFFAOYSA-N
MW298.76 g/mol
LogP2.98
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 734404) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID734404
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN4O2S/c1-18-6-9-15-16-11(19-9)14-10(17)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,16,17)
InChIKeyIEVMBXAZSKWLQP-UHFFFAOYSA-N
XLogP2.98
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea (CID 734404) is 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea is COCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is IEVMBXAZSKWLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-18-6-9-15-16-11(19-9)14-10(17)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,16,17).
What are the key properties of 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 298.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 734404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).