N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C25H27N3O4S2 — CID 19316863

IUPACN-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H27N3O4S2/c1-16(24(29)27-21-13-12-18(30-2)15-23(21)32-4)34-19-9-7-8-17(14-19)26-25(33)28-20-10-5-6-11-22(20)31-3/h5-16H,1-4H3,(H,27,29)(H2,26,28,33)
InChIKeyBLQREZHRXGZPOK-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.64
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316863) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316863
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H27N3O4S2/c1-16(24(29)27-21-13-12-18(30-2)15-23(21)32-4)34-19-9-7-8-17(14-19)26-25(33)28-20-10-5-6-11-22(20)31-3/h5-16H,1-4H3,(H,27,29)(H2,26,28,33)
InChIKeyBLQREZHRXGZPOK-UHFFFAOYSA-N
XLogP5.64
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.64
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]sulfanyl-2-phenylacetamide
CID 19317079
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 18900966
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
N-(2,4-dimethoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905862
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152
(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896730
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316863) is N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is COc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3OC)c2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is BLQREZHRXGZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-16(24(29)27-21-13-12-18(30-2)15-23(21)32-4)34-19-9-7-8-17(14-19)26-25(33)28-20-10-5-6-11-22(20)31-3/h5-16H,1-4H3,(H,27,29)(H2,26,28,33).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 497.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).