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

C13H11ClF3N5OS — CID 155531691

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
SMILESC=CCNc1nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ns1
InChIInChI=1S/C13H11ClF3N5OS/c1-2-5-18-12-21-10(22-24-12)20-11(23)19-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H3,18,19,20,21,22,23)
InChIKeyHEXLYSAFVAPOSO-UHFFFAOYSA-N
MW377.78 g/mol
LogP4.45
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea (PubChem CID 155531691) has the molecular formula C13H11ClF3N5OS and a molecular weight of 377.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
PubChem CID155531691
Molecular FormulaC13H11ClF3N5OS
Molecular Weight377.78 g/mol
Exact Mass377.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
SMILESC=CCNc1nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ns1
InChIInChI=1S/C13H11ClF3N5OS/c1-2-5-18-12-21-10(22-24-12)20-11(23)19-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H3,18,19,20,21,22,23)
InChIKeyHEXLYSAFVAPOSO-UHFFFAOYSA-N
XLogP4.45
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.45
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-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea (CID 155531691) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea is C=CCNc1nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ns1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The InChIKey is HEXLYSAFVAPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5OS/c1-2-5-18-12-21-10(22-24-12)20-11(23)19-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H3,18,19,20,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea has a molecular weight of 377.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea is sourced from PubChem (CID 155531691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).