N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide

C30H29N3OS2 — CID 19316794

IUPACN-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3c(C)cccc3C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H29N3OS2/c1-20-15-17-24(18-16-20)31-30(35)32-25-13-8-14-26(19-25)36-28(23-11-5-4-6-12-23)29(34)33-27-21(2)9-7-10-22(27)3/h4-19,28H,1-3H3,(H,33,34)(H2,31,32,35)
InChIKeyPPYIAOOKSKLZDB-UHFFFAOYSA-N
MW511.72 g/mol
LogP7.89
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide

N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 19316794) has the molecular formula C30H29N3OS2 and a molecular weight of 511.72 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID19316794
Molecular FormulaC30H29N3OS2
Molecular Weight511.72 g/mol
Exact Mass511.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3c(C)cccc3C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H29N3OS2/c1-20-15-17-24(18-16-20)31-30(35)32-25-13-8-14-26(19-25)36-28(23-11-5-4-6-12-23)29(34)33-27-21(2)9-7-10-22(27)3/h4-19,28H,1-3H3,(H,33,34)(H2,31,32,35)
InChIKeyPPYIAOOKSKLZDB-UHFFFAOYSA-N
XLogP7.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.72
LogP ≤ 57.89
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

2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
N-(2,6-dimethylphenyl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906081
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19317394

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (CID 19316794) is N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is Cc1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3c(C)cccc3C)c3ccccc3)c2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is PPYIAOOKSKLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3OS2/c1-20-15-17-24(18-16-20)31-30(35)32-25-13-8-14-26(19-25)36-28(23-11-5-4-6-12-23)29(34)33-27-21(2)9-7-10-22(27)3/h4-19,28H,1-3H3,(H,33,34)(H2,31,32,35).
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 511.72 g/mol, XLogP of 7.89, 7 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-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 19316794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).