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

C26H27N3O3S2 — CID 19317300

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C26H27N3O3S2/c1-4-24(25(31)27-20-7-5-9-22(15-20)32-3)34-23-10-6-8-21(16-23)29-26(33)28-19-13-11-18(12-14-19)17(2)30/h5-16,24H,4H2,1-3H3,(H,27,31)(H2,28,29,33)
InChIKeyLCWWDTVESYPBFT-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.22
Rot. Bonds9

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide (PubChem CID 19317300) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
PubChem CID19317300
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C26H27N3O3S2/c1-4-24(25(31)27-20-7-5-9-22(15-20)32-3)34-23-10-6-8-21(16-23)29-26(33)28-19-13-11-18(12-14-19)17(2)30/h5-16,24H,4H2,1-3H3,(H,27,31)(H2,28,29,33)
InChIKeyLCWWDTVESYPBFT-UHFFFAOYSA-N
XLogP6.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 19317292
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
CID 19317273
N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23743067
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide (CID 19317300) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide?
The InChIKey is LCWWDTVESYPBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-4-24(25(31)27-20-7-5-9-22(15-20)32-3)34-23-10-6-8-21(16-23)29-26(33)28-19-13-11-18(12-14-19)17(2)30/h5-16,24H,4H2,1-3H3,(H,27,31)(H2,28,29,33).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide has a molecular weight of 493.65 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 19317300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).