1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea

C12H15N5OS — CID 22217008

IUPAC1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea
SMILESCC(C)N(Nc1ccc(-c2csnn2)cc1)C(N)=O
InChIInChI=1S/C12H15N5OS/c1-8(2)17(12(13)18)15-10-5-3-9(4-6-10)11-7-19-16-14-11/h3-8,15H,1-2H3,(H2,13,18)
InChIKeyZIZRDXIYGXLPBH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.32
Rot. Bonds4

About 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea

1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea (PubChem CID 22217008) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea.

Molecular Properties

Compound Name1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea
PubChem CID22217008
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea
SMILESCC(C)N(Nc1ccc(-c2csnn2)cc1)C(N)=O
InChIInChI=1S/C12H15N5OS/c1-8(2)17(12(13)18)15-10-5-3-9(4-6-10)11-7-19-16-14-11/h3-8,15H,1-2H3,(H2,13,18)
InChIKeyZIZRDXIYGXLPBH-UHFFFAOYSA-N
XLogP2.32
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea?
The IUPAC name of 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea (CID 22217008) is 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea.
What is the SMILES notation for 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea?
The canonical SMILES for 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea is CC(C)N(Nc1ccc(-c2csnn2)cc1)C(N)=O.
What is the InChIKey of 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea?
The InChIKey is ZIZRDXIYGXLPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8(2)17(12(13)18)15-10-5-3-9(4-6-10)11-7-19-16-14-11/h3-8,15H,1-2H3,(H2,13,18).
What are the key properties of 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea?
1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea has a molecular weight of 277.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea is sourced from PubChem (CID 22217008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).