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

C30H29N3O2S2 — CID 19317062

IUPACN-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(C)cc2C)c2ccccc2)c1
InChIInChI=1S/C30H29N3O2S2/c1-20-16-17-25(21(2)18-20)32-29(34)28(22-10-5-4-6-11-22)37-24-13-9-12-23(19-24)31-30(36)33-26-14-7-8-15-27(26)35-3/h4-19,28H,1-3H3,(H,32,34)(H2,31,33,36)
InChIKeyHFXJZARQRGAVTR-UHFFFAOYSA-N
MW527.72 g/mol
LogP7.59
Rot. Bonds8

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

N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 19317062) has the molecular formula C30H29N3O2S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID19317062
Molecular FormulaC30H29N3O2S2
Molecular Weight527.72 g/mol
Exact Mass527.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(C)cc2C)c2ccccc2)c1
InChIInChI=1S/C30H29N3O2S2/c1-20-16-17-25(21(2)18-20)32-29(34)28(22-10-5-4-6-11-22)37-24-13-9-12-23(19-24)31-30(36)33-26-14-7-8-15-27(26)35-3/h4-19,28H,1-3H3,(H,32,34)(H2,31,33,36)
InChIKeyHFXJZARQRGAVTR-UHFFFAOYSA-N
XLogP7.59
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 57.59
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-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 19318196
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316794

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide (CID 19317062) is N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(C)cc2C)c2ccccc2)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is HFXJZARQRGAVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S2/c1-20-16-17-25(21(2)18-20)32-29(34)28(22-10-5-4-6-11-22)37-24-13-9-12-23(19-24)31-30(36)33-26-14-7-8-15-27(26)35-3/h4-19,28H,1-3H3,(H,32,34)(H2,31,33,36).
What are the key properties of N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide?
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 527.72 g/mol, XLogP of 7.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 19317062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).