1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea

C6H9ClN4O3S2 — CID 71385879

IUPAC1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea
SMILESCS(=O)(=O)c1nnc(NC(=O)NCCCl)s1
InChIInChI=1S/C6H9ClN4O3S2/c1-16(13,14)6-11-10-5(15-6)9-4(12)8-3-2-7/h2-3H2,1H3,(H2,8,9,10,12)
InChIKeyGQIPVUDILXVTDJ-UHFFFAOYSA-N
MW284.75 g/mol
LogP0.30
Rot. Bonds4

About 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea

1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 71385879) has the molecular formula C6H9ClN4O3S2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID71385879
Molecular FormulaC6H9ClN4O3S2
Molecular Weight284.75 g/mol
Exact Mass283.98
IUPAC Name1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea
SMILESCS(=O)(=O)c1nnc(NC(=O)NCCCl)s1
InChIInChI=1S/C6H9ClN4O3S2/c1-16(13,14)6-11-10-5(15-6)9-4(12)8-3-2-7/h2-3H2,1H3,(H2,8,9,10,12)
InChIKeyGQIPVUDILXVTDJ-UHFFFAOYSA-N
XLogP0.30
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
CID 3734828
1-(2-chloroethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 71364568
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
3-chloro-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17012997
N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)formamide
CID 89353289
N-[5-[(1-chloro-2-methylpropan-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 113383322
1-(2-hydroxyethyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 110908064
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole
CID 71189131
1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 21417198
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide
CID 24906315

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea (CID 71385879) is 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea is CS(=O)(=O)c1nnc(NC(=O)NCCCl)s1.
What is the InChIKey of 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is GQIPVUDILXVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O3S2/c1-16(13,14)6-11-10-5(15-6)9-4(12)8-3-2-7/h2-3H2,1H3,(H2,8,9,10,12).
What are the key properties of 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea?
1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 284.75 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 71385879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).