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

C5H8ClN5O3S2 — CID 3734828

IUPAC1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
SMILESNS(=O)(=O)c1nnc(NC(=O)NCCCl)s1
InChIInChI=1S/C5H8ClN5O3S2/c6-1-2-8-3(12)9-4-10-11-5(15-4)16(7,13)14/h1-2H2,(H2,7,13,14)(H2,8,9,10,12)
InChIKeyOFFKFZYBTPWNEZ-UHFFFAOYSA-N
MW285.74 g/mol
LogP-0.45
Rot. Bonds4

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

1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 3734828) has the molecular formula C5H8ClN5O3S2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID3734828
Molecular FormulaC5H8ClN5O3S2
Molecular Weight285.74 g/mol
Exact Mass284.98
IUPAC Name1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
SMILESNS(=O)(=O)c1nnc(NC(=O)NCCCl)s1
InChIInChI=1S/C5H8ClN5O3S2/c6-1-2-8-3(12)9-4-10-11-5(15-4)16(7,13)14/h1-2H2,(H2,7,13,14)(H2,8,9,10,12)
InChIKeyOFFKFZYBTPWNEZ-UHFFFAOYSA-N
XLogP-0.45
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
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-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea
CID 71385879
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
1-(2-chloroethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 71364568
[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]azanium bromide
CID 15041395
2-amino-N-[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]acetamide
CID 10827620
2,2-diamino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 130452184
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethylsulfonylamino)propanamide
CID 10833817
N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propylpentanamide
CID 11760610
4-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
CID 10015713
3-(dimethylsulfamoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 101078048
(2S)-2-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
CID 18642236

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea (CID 3734828) is 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea is NS(=O)(=O)c1nnc(NC(=O)NCCCl)s1.
What is the InChIKey of 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is OFFKFZYBTPWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN5O3S2/c6-1-2-8-3(12)9-4-10-11-5(15-4)16(7,13)14/h1-2H2,(H2,7,13,14)(H2,8,9,10,12).
What are the key properties of 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 285.74 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 3734828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).