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

C10H6ClF3N4OS2 — CID 155534930

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H6ClF3N4OS2/c11-6-2-1-4(3-5(6)10(12,13)14)15-7(19)16-8-17-18-9(20)21-8/h1-3H,(H,18,20)(H2,15,16,17,19)
InChIKeyCATRHWNLGHUOPY-UHFFFAOYSA-N
MW354.77 g/mol
LogP4.52
Rot. Bonds2

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 155534930) has the molecular formula C10H6ClF3N4OS2 and a molecular weight of 354.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID155534930
Molecular FormulaC10H6ClF3N4OS2
Molecular Weight354.77 g/mol
Exact Mass353.96
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H6ClF3N4OS2/c11-6-2-1-4(3-5(6)10(12,13)14)15-7(19)16-8-17-18-9(20)21-8/h1-3H,(H,18,20)(H2,15,16,17,19)
InChIKeyCATRHWNLGHUOPY-UHFFFAOYSA-N
XLogP4.52
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 155534930) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is CATRHWNLGHUOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N4OS2/c11-6-2-1-4(3-5(6)10(12,13)14)15-7(19)16-8-17-18-9(20)21-8/h1-3H,(H,18,20)(H2,15,16,17,19).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 354.77 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 155534930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).