1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

C12H11N5OS3 — CID 46982971

IUPAC1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NCCc1nccs1)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C12H11N5OS3/c18-11(14-4-3-9-13-5-7-20-9)15-12-17-16-10(21-12)8-2-1-6-19-8/h1-2,5-7H,3-4H2,(H2,14,15,17,18)
InChIKeyYIVAORMHIMUCBY-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.09
Rot. Bonds5

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

1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 46982971) has the molecular formula C12H11N5OS3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID46982971
Molecular FormulaC12H11N5OS3
Molecular Weight337.46 g/mol
Exact Mass337.01
IUPAC Name1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NCCc1nccs1)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C12H11N5OS3/c18-11(14-4-3-9-13-5-7-20-9)15-12-17-16-10(21-12)8-2-1-6-19-8/h1-2,5-7H,3-4H2,(H2,14,15,17,18)
InChIKeyYIVAORMHIMUCBY-UHFFFAOYSA-N
XLogP3.09
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 46982971) is 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is O=C(NCCc1nccs1)Nc1nnc(-c2cccs2)s1.
What is the InChIKey of 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is YIVAORMHIMUCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS3/c18-11(14-4-3-9-13-5-7-20-9)15-12-17-16-10(21-12)8-2-1-6-19-8/h1-2,5-7H,3-4H2,(H2,14,15,17,18).
What are the key properties of 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 337.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 46982971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).