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

C11H12N4OS2 — CID 22302846

IUPAC1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea
SMILESCNC(=O)NSCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C11H12N4OS2/c1-12-11(16)14-17-6-8-2-4-9(5-3-8)10-7-18-15-13-10/h2-5,7H,6H2,1H3,(H2,12,14,16)
InChIKeyFKJLYAWTOPKKTQ-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.28
Rot. Bonds4

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

1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea (PubChem CID 22302846) has the molecular formula C11H12N4OS2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea
PubChem CID22302846
Molecular FormulaC11H12N4OS2
Molecular Weight280.38 g/mol
Exact Mass280.05
IUPAC Name1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea
SMILESCNC(=O)NSCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C11H12N4OS2/c1-12-11(16)14-17-6-8-2-4-9(5-3-8)10-7-18-15-13-10/h2-5,7H,6H2,1H3,(H2,12,14,16)
InChIKeyFKJLYAWTOPKKTQ-UHFFFAOYSA-N
XLogP2.28
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_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)phenyl]methylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea (CID 22302846) is 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea is CNC(=O)NSCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea?
The InChIKey is FKJLYAWTOPKKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS2/c1-12-11(16)14-17-6-8-2-4-9(5-3-8)10-7-18-15-13-10/h2-5,7H,6H2,1H3,(H2,12,14,16).
What are the key properties of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea?
1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea has a molecular weight of 280.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]urea is sourced from PubChem (CID 22302846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).