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

C11H13F2N5OS2 — CID 56823507

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(CCNC(=O)Nc2nnc(C(F)F)s2)cs1
InChIInChI=1S/C11H13F2N5OS2/c1-2-7-15-6(5-20-7)3-4-14-10(19)16-11-18-17-9(21-11)8(12)13/h5,8H,2-4H2,1H3,(H2,14,16,18,19)
InChIKeyAYAABYLQOGANSL-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.86
Rot. Bonds6

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

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 56823507) has the molecular formula C11H13F2N5OS2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID56823507
Molecular FormulaC11H13F2N5OS2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(CCNC(=O)Nc2nnc(C(F)F)s2)cs1
InChIInChI=1S/C11H13F2N5OS2/c1-2-7-15-6(5-20-7)3-4-14-10(19)16-11-18-17-9(21-11)8(12)13/h5,8H,2-4H2,1H3,(H2,14,16,18,19)
InChIKeyAYAABYLQOGANSL-UHFFFAOYSA-N
XLogP2.86
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (CID 56823507) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is CCc1nc(CCNC(=O)Nc2nnc(C(F)F)s2)cs1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is AYAABYLQOGANSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5OS2/c1-2-7-15-6(5-20-7)3-4-14-10(19)16-11-18-17-9(21-11)8(12)13/h5,8H,2-4H2,1H3,(H2,14,16,18,19).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 333.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 56823507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).