N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C23H22ClN3O3S2 — CID 19316356

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3)c2)cc1Cl
InChIInChI=1S/C23H22ClN3O3S2/c1-29-20-13-21(30-2)19(12-18(20)24)27-22(28)14-32-17-10-6-9-16(11-17)26-23(31)25-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,27,28)(H2,25,26,31)
InChIKeyGWUOPJGKIXVONC-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.90
Rot. Bonds8

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316356) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316356
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3)c2)cc1Cl
InChIInChI=1S/C23H22ClN3O3S2/c1-29-20-13-21(30-2)19(12-18(20)24)27-22(28)14-32-17-10-6-9-16(11-17)26-23(31)25-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,27,28)(H2,25,26,31)
InChIKeyGWUOPJGKIXVONC-UHFFFAOYSA-N
XLogP5.90
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.90
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

N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905643
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294
N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311460
N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307428

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316356) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is COc1cc(OC)c(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3)c2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is GWUOPJGKIXVONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S2/c1-29-20-13-21(30-2)19(12-18(20)24)27-22(28)14-32-17-10-6-9-16(11-17)26-23(31)25-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,27,28)(H2,25,26,31).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 488.03 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).