2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide

C25H23Cl2N3O2S2 — CID 19317273

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N3O2S2/c1-3-23(24(32)30-22-12-9-17(26)13-21(22)27)34-20-6-4-5-19(14-20)29-25(33)28-18-10-7-16(8-11-18)15(2)31/h4-14,23H,3H2,1-2H3,(H,30,32)(H2,28,29,33)
InChIKeyMBQPKSSYRMOFLP-UHFFFAOYSA-N
MW532.52 g/mol
LogP7.51
Rot. Bonds8

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide (PubChem CID 19317273) has the molecular formula C25H23Cl2N3O2S2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
PubChem CID19317273
Molecular FormulaC25H23Cl2N3O2S2
Molecular Weight532.52 g/mol
Exact Mass531.06
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N3O2S2/c1-3-23(24(32)30-22-12-9-17(26)13-21(22)27)34-20-6-4-5-19(14-20)29-25(33)28-18-10-7-16(8-11-18)15(2)31/h4-14,23H,3H2,1-2H3,(H,30,32)(H2,28,29,33)
InChIKeyMBQPKSSYRMOFLP-UHFFFAOYSA-N
XLogP7.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 19317129
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 19317292
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
CID 19317300
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316692
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)butanamide
CID 18901086
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316074
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide (CID 19317273) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide?
The InChIKey is MBQPKSSYRMOFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S2/c1-3-23(24(32)30-22-12-9-17(26)13-21(22)27)34-20-6-4-5-19(14-20)29-25(33)28-18-10-7-16(8-11-18)15(2)31/h4-14,23H,3H2,1-2H3,(H,30,32)(H2,28,29,33).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide has a molecular weight of 532.52 g/mol, XLogP of 7.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide is sourced from PubChem (CID 19317273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).