N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C23H23N3OS2 — CID 19316362

IUPACN-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H23N3OS2/c1-16-8-6-9-17(2)22(16)26-21(27)15-29-20-13-7-12-19(14-20)25-23(28)24-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyZAMXWGBHLKQREH-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.84
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316362) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316362
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H23N3OS2/c1-16-8-6-9-17(2)22(16)26-21(27)15-29-20-13-7-12-19(14-20)25-23(28)24-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyZAMXWGBHLKQREH-UHFFFAOYSA-N
XLogP5.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903057
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19318016
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19316673
N-(2,6-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712494
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316362) is N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is Cc1cccc(C)c1NC(=O)CSc1cccc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is ZAMXWGBHLKQREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-16-8-6-9-17(2)22(16)26-21(27)15-29-20-13-7-12-19(14-20)25-23(28)24-18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 421.59 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).