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

C10H6ClF3N4OS — CID 2800909

IUPAC1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H6ClF3N4OS/c11-5-1-3-6(4-2-5)15-8(19)16-9-18-17-7(20-9)10(12,13)14/h1-4H,(H2,15,16,18,19)
InChIKeyNNJLMUSJWCDLPD-UHFFFAOYSA-N
MW322.70 g/mol
LogP3.85
Rot. Bonds2

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

1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 2800909) has the molecular formula C10H6ClF3N4OS and a molecular weight of 322.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID2800909
Molecular FormulaC10H6ClF3N4OS
Molecular Weight322.70 g/mol
Exact Mass321.99
IUPAC Name1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H6ClF3N4OS/c11-5-1-3-6(4-2-5)15-8(19)16-9-18-17-7(20-9)10(12,13)14/h1-4H,(H2,15,16,18,19)
InChIKeyNNJLMUSJWCDLPD-UHFFFAOYSA-N
XLogP3.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 2800909) is 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is NNJLMUSJWCDLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N4OS/c11-5-1-3-6(4-2-5)15-8(19)16-9-18-17-7(20-9)10(12,13)14/h1-4H,(H2,15,16,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 322.70 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 2800909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).