1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea

C13H16N4OS — CID 825376

IUPAC1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C13H16N4OS/c1-9(2)8-11-16-17-13(19-11)15-12(18)14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,17,18)
InChIKeyZWKDTOBDLFZGGV-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.38
Rot. Bonds4

About 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea

1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 825376) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID825376
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C13H16N4OS/c1-9(2)8-11-16-17-13(19-11)15-12(18)14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,17,18)
InChIKeyZWKDTOBDLFZGGV-UHFFFAOYSA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 825376) is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea is CC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is ZWKDTOBDLFZGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9(2)8-11-16-17-13(19-11)15-12(18)14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 276.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 825376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).