1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea

C12H12ClN5OS — CID 155537842

IUPAC1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
SMILESC=CCNc1nc(NC(=O)Nc2ccc(Cl)cc2)ns1
InChIInChI=1S/C12H12ClN5OS/c1-2-7-14-12-17-10(18-20-12)16-11(19)15-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H3,14,15,16,17,18,19)
InChIKeyXOWHQPMZSICAHC-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.43
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea

1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea (PubChem CID 155537842) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
PubChem CID155537842
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC Name1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
SMILESC=CCNc1nc(NC(=O)Nc2ccc(Cl)cc2)ns1
InChIInChI=1S/C12H12ClN5OS/c1-2-7-14-12-17-10(18-20-12)16-11(19)15-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H3,14,15,16,17,18,19)
InChIKeyXOWHQPMZSICAHC-UHFFFAOYSA-N
XLogP3.43
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea (CID 155537842) is 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea is C=CCNc1nc(NC(=O)Nc2ccc(Cl)cc2)ns1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The InChIKey is XOWHQPMZSICAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c1-2-7-14-12-17-10(18-20-12)16-11(19)15-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H3,14,15,16,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea has a molecular weight of 309.78 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea is sourced from PubChem (CID 155537842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).