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

C12H14N4O2S — CID 47434217

IUPAC1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(CO)NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C12H14N4O2S/c1-8(7-17)13-11(18)15-12-14-10(16-19-12)9-5-3-2-4-6-9/h2-6,8,17H,7H2,1H3,(H2,13,14,15,16,18)
InChIKeySPJKLARRCSNCHH-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.71
Rot. Bonds4

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

1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 47434217) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID47434217
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(CO)NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C12H14N4O2S/c1-8(7-17)13-11(18)15-12-14-10(16-19-12)9-5-3-2-4-6-9/h2-6,8,17H,7H2,1H3,(H2,13,14,15,16,18)
InChIKeySPJKLARRCSNCHH-UHFFFAOYSA-N
XLogP1.71
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (CID 47434217) is 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is CC(CO)NC(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is SPJKLARRCSNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8(7-17)13-11(18)15-12-14-10(16-19-12)9-5-3-2-4-6-9/h2-6,8,17H,7H2,1H3,(H2,13,14,15,16,18).
What are the key properties of 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 278.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 47434217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).