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

C13H13N5OS3 — CID 46982639

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ncsc1CCNC(=O)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C13H13N5OS3/c1-8-9(21-7-15-8)4-5-14-12(19)16-13-18-17-11(22-13)10-3-2-6-20-10/h2-3,6-7H,4-5H2,1H3,(H2,14,16,18,19)
InChIKeyCTZWLEGWJSZIDG-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.40
Rot. Bonds5

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

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 46982639) has the molecular formula C13H13N5OS3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID46982639
Molecular FormulaC13H13N5OS3
Molecular Weight351.48 g/mol
Exact Mass351.03
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ncsc1CCNC(=O)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C13H13N5OS3/c1-8-9(21-7-15-8)4-5-14-12(19)16-13-18-17-11(22-13)10-3-2-6-20-10/h2-3,6-7H,4-5H2,1H3,(H2,14,16,18,19)
InChIKeyCTZWLEGWJSZIDG-UHFFFAOYSA-N
XLogP3.40
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 46982639) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is Cc1ncsc1CCNC(=O)Nc1nnc(-c2cccs2)s1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is CTZWLEGWJSZIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS3/c1-8-9(21-7-15-8)4-5-14-12(19)16-13-18-17-11(22-13)10-3-2-6-20-10/h2-3,6-7H,4-5H2,1H3,(H2,14,16,18,19).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 351.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 46982639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).