1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea

C10H11N5OS — CID 2739316

IUPAC1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea
SMILESCNC(=O)NNc1ccc(-c2csnn2)cc1
InChIInChI=1S/C10H11N5OS/c1-11-10(16)14-12-8-4-2-7(3-5-8)9-6-17-15-13-9/h2-6,12H,1H3,(H2,11,14,16)
InChIKeyGREHNGTZQJZVSC-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.46
Rot. Bonds3

About 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea

1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea (PubChem CID 2739316) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea
PubChem CID2739316
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea
SMILESCNC(=O)NNc1ccc(-c2csnn2)cc1
InChIInChI=1S/C10H11N5OS/c1-11-10(16)14-12-8-4-2-7(3-5-8)9-6-17-15-13-9/h2-6,12H,1H3,(H2,11,14,16)
InChIKeyGREHNGTZQJZVSC-UHFFFAOYSA-N
XLogP1.46
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.46
H-Bond Donors ≤ 53
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-methyl-3-[4-(thiadiazol-4-yl)anilino]urea?
The IUPAC name of 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea (CID 2739316) is 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea.
What is the SMILES notation for 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea?
The canonical SMILES for 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea is CNC(=O)NNc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea?
The InChIKey is GREHNGTZQJZVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-11-10(16)14-12-8-4-2-7(3-5-8)9-6-17-15-13-9/h2-6,12H,1H3,(H2,11,14,16).
What are the key properties of 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea?
1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea has a molecular weight of 249.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(thiadiazol-4-yl)anilino]urea is sourced from PubChem (CID 2739316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).