N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C22H20ClN3O2S2 — CID 19316382

IUPACN-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C22H20ClN3O2S2/c1-28-20-11-10-15(23)12-19(20)26-21(27)14-30-18-9-5-8-17(13-18)25-22(29)24-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,26,27)(H2,24,25,29)
InChIKeyAPDRLKUHNQSXSY-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.89
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316382) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316382
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C22H20ClN3O2S2/c1-28-20-11-10-15(23)12-19(20)26-21(27)14-30-18-9-5-8-17(13-18)25-22(29)24-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,26,27)(H2,24,25,29)
InChIKeyAPDRLKUHNQSXSY-UHFFFAOYSA-N
XLogP5.89
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.89
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

N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
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-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316128
N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306590
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316382) is N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is APDRLKUHNQSXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-28-20-11-10-15(23)12-19(20)26-21(27)14-30-18-9-5-8-17(13-18)25-22(29)24-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,26,27)(H2,24,25,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 458.01 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).