1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

C12H14N4OS — CID 816781

IUPAC1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H14N4OS/c1-2-6-10-15-16-12(18-10)14-11(17)13-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,16,17)
InChIKeySOGUDVUGHUOXFS-UHFFFAOYSA-N
MW262.34 g/mol
LogP3.13
Rot. Bonds4

About 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 816781) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID816781
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H14N4OS/c1-2-6-10-15-16-12(18-10)14-11(17)13-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,16,17)
InChIKeySOGUDVUGHUOXFS-UHFFFAOYSA-N
XLogP3.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 816781) is 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SOGUDVUGHUOXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-6-10-15-16-12(18-10)14-11(17)13-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,16,17).
What are the key properties of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 262.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 816781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).