N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C28H25N3O2S2 — CID 19316509

IUPACN-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O2S2/c1-33-24-17-15-22(16-18-24)29-27(32)26(20-9-4-2-5-10-20)35-25-14-8-13-23(19-25)31-28(34)30-21-11-6-3-7-12-21/h2-19,26H,1H3,(H,29,32)(H2,30,31,34)
InChIKeyRCPZRQNUYQWQHN-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.98
Rot. Bonds8

About N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316509) has the molecular formula C28H25N3O2S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316509
Molecular FormulaC28H25N3O2S2
Molecular Weight499.66 g/mol
Exact Mass499.14
IUPAC NameN-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O2S2/c1-33-24-17-15-22(16-18-24)29-27(32)26(20-9-4-2-5-10-20)35-25-14-8-13-23(19-25)31-28(34)30-21-11-6-3-7-12-21/h2-19,26H,1H3,(H,29,32)(H2,30,31,34)
InChIKeyRCPZRQNUYQWQHN-UHFFFAOYSA-N
XLogP6.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.98
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-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901476
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316509) is N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is RCPZRQNUYQWQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S2/c1-33-24-17-15-22(16-18-24)29-27(32)26(20-9-4-2-5-10-20)35-25-14-8-13-23(19-25)31-28(34)30-21-11-6-3-7-12-21/h2-19,26H,1H3,(H,29,32)(H2,30,31,34).
What are the key properties of N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 499.66 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).