N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

C24H23ClFN3OS2 — CID 19316692

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H23ClFN3OS2/c1-3-22(23(30)27-18-11-12-21(26)20(25)14-18)32-19-6-4-5-17(13-19)29-24(31)28-16-9-7-15(2)8-10-16/h4-14,22H,3H2,1-2H3,(H,27,30)(H2,28,29,31)
InChIKeyIWZLWZAQRHHVGF-UHFFFAOYSA-N
MW488.05 g/mol
LogP7.11
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (PubChem CID 19316692) has the molecular formula C24H23ClFN3OS2 and a molecular weight of 488.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
PubChem CID19316692
Molecular FormulaC24H23ClFN3OS2
Molecular Weight488.05 g/mol
Exact Mass487.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H23ClFN3OS2/c1-3-22(23(30)27-18-11-12-21(26)20(25)14-18)32-19-6-4-5-17(13-19)29-24(31)28-16-9-7-15(2)8-10-16/h4-14,22H,3H2,1-2H3,(H,27,30)(H2,28,29,31)
InChIKeyIWZLWZAQRHHVGF-UHFFFAOYSA-N
XLogP7.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316074
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904539
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
CID 19317273
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 18275938
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (CID 19316692) is N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The InChIKey is IWZLWZAQRHHVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3OS2/c1-3-22(23(30)27-18-11-12-21(26)20(25)14-18)32-19-6-4-5-17(13-19)29-24(31)28-16-9-7-15(2)8-10-16/h4-14,22H,3H2,1-2H3,(H,27,30)(H2,28,29,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide has a molecular weight of 488.05 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 19316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).