2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide

C22H17F4N3OS2 — CID 19316673

IUPAC2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3c(F)c(F)cc(F)c3F)c2)cc1
InChIInChI=1S/C22H17F4N3OS2/c1-12-5-7-13(8-6-12)27-22(31)28-14-3-2-4-15(9-14)32-11-18(30)29-21-19(25)16(23)10-17(24)20(21)26/h2-10H,11H2,1H3,(H,29,30)(H2,27,28,31)
InChIKeyUTMOZRZZEKFVFP-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.09
Rot. Bonds6

About 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide

2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide (PubChem CID 19316673) has the molecular formula C22H17F4N3OS2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
PubChem CID19316673
Molecular FormulaC22H17F4N3OS2
Molecular Weight479.52 g/mol
Exact Mass479.07
IUPAC Name2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3c(F)c(F)cc(F)c3F)c2)cc1
InChIInChI=1S/C22H17F4N3OS2/c1-12-5-7-13(8-6-12)27-22(31)28-14-3-2-4-15(9-14)32-11-18(30)29-21-19(25)16(23)10-17(24)20(21)26/h2-10H,11H2,1H3,(H,29,30)(H2,27,28,31)
InChIKeyUTMOZRZZEKFVFP-UHFFFAOYSA-N
XLogP6.09
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316362
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
CID 19316658
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide (CID 19316673) is 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide is Cc1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3c(F)c(F)cc(F)c3F)c2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The InChIKey is UTMOZRZZEKFVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3OS2/c1-12-5-7-13(8-6-12)27-22(31)28-14-3-2-4-15(9-14)32-11-18(30)29-21-19(25)16(23)10-17(24)20(21)26/h2-10H,11H2,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide?
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide has a molecular weight of 479.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide is sourced from PubChem (CID 19316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).