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

C11H12N4OS — CID 2739228

IUPAC1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea
SMILESCNC(=O)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C11H12N4OS/c1-12-11(16)13-6-8-2-4-9(5-3-8)10-7-17-15-14-10/h2-5,7H,6H2,1H3,(H2,12,13,16)
InChIKeyNBXPXIDRHOBCDT-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.63
Rot. Bonds3

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

1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea (PubChem CID 2739228) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea
PubChem CID2739228
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea
SMILESCNC(=O)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C11H12N4OS/c1-12-11(16)13-6-8-2-4-9(5-3-8)10-7-17-15-14-10/h2-5,7H,6H2,1H3,(H2,12,13,16)
InChIKeyNBXPXIDRHOBCDT-UHFFFAOYSA-N
XLogP1.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea (CID 2739228) is 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea is CNC(=O)NCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea?
The InChIKey is NBXPXIDRHOBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-12-11(16)13-6-8-2-4-9(5-3-8)10-7-17-15-14-10/h2-5,7H,6H2,1H3,(H2,12,13,16).
What are the key properties of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea?
1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea has a molecular weight of 248.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea is sourced from PubChem (CID 2739228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).