N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide

C22H21FN4OS2 — CID 142650273

IUPACN-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
SMILESCSc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)c(C)c2)cc1N
InChIInChI=1S/C22H21FN4OS2/c1-13-11-14(25-22(29)26-15-8-10-20(30-2)18(24)12-15)7-9-19(13)27-21(28)16-5-3-4-6-17(16)23/h3-12H,24H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyBLLABKPPGQWRHF-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.50
Rot. Bonds5

About N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide

N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 142650273) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
PubChem CID142650273
Molecular FormulaC22H21FN4OS2
Molecular Weight440.57 g/mol
Exact Mass440.11
IUPAC NameN-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
SMILESCSc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)c(C)c2)cc1N
InChIInChI=1S/C22H21FN4OS2/c1-13-11-14(25-22(29)26-15-8-10-20(30-2)18(24)12-15)7-9-19(13)27-21(28)16-5-3-4-6-17(16)23/h3-12H,24H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyBLLABKPPGQWRHF-UHFFFAOYSA-N
XLogP5.50
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide (CID 142650273) is N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide is CSc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)c(C)c2)cc1N.
What is the InChIKey of N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is BLLABKPPGQWRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c1-13-11-14(25-22(29)26-15-8-10-20(30-2)18(24)12-15)7-9-19(13)27-21(28)16-5-3-4-6-17(16)23/h3-12H,24H2,1-2H3,(H,27,28)(H2,25,26,29).
What are the key properties of N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide?
N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 440.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-amino-4-methylsulfanylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 142650273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).