N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C29H27N3O3S2 — CID 19316505

IUPACN-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1cc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H27N3O3S2/c1-34-24-16-23(17-25(19-24)35-2)30-28(33)27(20-10-5-3-6-11-20)37-26-15-9-14-22(18-26)32-29(36)31-21-12-7-4-8-13-21/h3-19,27H,1-2H3,(H,30,33)(H2,31,32,36)
InChIKeyINFYQUZRUVEPRP-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.98
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316505) has the molecular formula C29H27N3O3S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316505
Molecular FormulaC29H27N3O3S2
Molecular Weight529.69 g/mol
Exact Mass529.15
IUPAC NameN-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1cc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H27N3O3S2/c1-34-24-16-23(17-25(19-24)35-2)30-28(33)27(20-10-5-3-6-11-20)37-26-15-9-14-22(18-26)32-29(36)31-21-12-7-4-8-13-21/h3-19,27H,1-2H3,(H,30,33)(H2,31,32,36)
InChIKeyINFYQUZRUVEPRP-UHFFFAOYSA-N
XLogP6.98
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316505) is N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is COc1cc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is INFYQUZRUVEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S2/c1-34-24-16-23(17-25(19-24)35-2)30-28(33)27(20-10-5-3-6-11-20)37-26-15-9-14-22(18-26)32-29(36)31-21-12-7-4-8-13-21/h3-19,27H,1-2H3,(H,30,33)(H2,31,32,36).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 529.69 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).