1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C20H16F3N3OS2 — CID 2800854

IUPAC1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1ccc(Sc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C20H16F3N3OS2/c1-13-2-7-16(8-3-13)28-18-11-6-15(12-24-18)26-19(27)25-14-4-9-17(10-5-14)29-20(21,22)23/h2-12H,1H3,(H2,25,26,27)
InChIKeyVACWOPDUWPDBSP-UHFFFAOYSA-N
MW435.50 g/mol
LogP6.80
Rot. Bonds5

About 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 2800854) has the molecular formula C20H16F3N3OS2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID2800854
Molecular FormulaC20H16F3N3OS2
Molecular Weight435.50 g/mol
Exact Mass435.07
IUPAC Name1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1ccc(Sc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C20H16F3N3OS2/c1-13-2-7-16(8-3-13)28-18-11-6-15(12-24-18)26-19(27)25-14-4-9-17(10-5-14)29-20(21,22)23/h2-12H,1H3,(H2,25,26,27)
InChIKeyVACWOPDUWPDBSP-UHFFFAOYSA-N
XLogP6.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-Methylphenyl)thio]pyridin-3-amine
CID 2800121
1-[2-(2-Tert-butylphenyl)sulfanyl-3-pyridinyl]-3-(4-methylphenyl)urea
CID 68530100
1-[4-[(6-Amino-3-pyridinyl)sulfanyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 168271395
3-{4-[(3-Fluoro-4-methylbenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609971
3-{4-[(2,4-Difluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610778
3-{4-[(3-Fluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611177
1-[4-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611242
1-[4-(Benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea
CID 71655770
1-[6-(4-Chlorophenyl)sulfanylpyridin-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2800853
3-{4-[(3-Fluoro-5-methylbenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 56928767
3-{4-[(4-Fluoro-3-methylbenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609667
3-{4-[(2-Fluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609806

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 2800854) is 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is Cc1ccc(Sc2ccc(NC(=O)Nc3ccc(SC(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is VACWOPDUWPDBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS2/c1-13-2-7-16(8-3-13)28-18-11-6-15(12-24-18)26-19(27)25-14-4-9-17(10-5-14)29-20(21,22)23/h2-12H,1H3,(H2,25,26,27).
What are the key properties of 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 435.50 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylphenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2800854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).