2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide

C26H27N3O4S2 — CID 19317152

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c1
InChIInChI=1S/C26H27N3O4S2/c1-16(30)18-8-10-19(11-9-18)27-26(34)28-20-6-5-7-22(14-20)35-17(2)25(31)29-23-15-21(32-3)12-13-24(23)33-4/h5-15,17H,1-4H3,(H,29,31)(H2,27,28,34)
InChIKeyABYQZJVCOVCZBA-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.83
Rot. Bonds9

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide (PubChem CID 19317152) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
PubChem CID19317152
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c1
InChIInChI=1S/C26H27N3O4S2/c1-16(30)18-8-10-19(11-9-18)27-26(34)28-20-6-5-7-22(14-20)35-17(2)25(31)29-23-15-21(32-3)12-13-24(23)33-4/h5-15,17H,1-4H3,(H,29,31)(H2,27,28,34)
InChIKeyABYQZJVCOVCZBA-UHFFFAOYSA-N
XLogP5.83
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901255
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 19317129
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 18900966
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
CID 19317300
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19316193
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide (CID 19317152) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide is COc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide?
The InChIKey is ABYQZJVCOVCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-16(30)18-8-10-19(11-9-18)27-26(34)28-20-6-5-7-22(14-20)35-17(2)25(31)29-23-15-21(32-3)12-13-24(23)33-4/h5-15,17H,1-4H3,(H,29,31)(H2,27,28,34).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide has a molecular weight of 509.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 19317152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).