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

C23H23N3O2S2 — CID 19316652

IUPACN-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)c1
InChIInChI=1S/C23H23N3O2S2/c1-16-9-11-17(12-10-16)25-23(29)26-19-6-4-8-21(14-19)30-15-22(27)24-18-5-3-7-20(13-18)28-2/h3-14H,15H2,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyMARYKFIJNWIAQF-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.54
Rot. Bonds7

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

N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19316652) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
PubChem CID19316652
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)c1
InChIInChI=1S/C23H23N3O2S2/c1-16-9-11-17(12-10-16)25-23(29)26-19-6-4-8-21(14-19)30-15-22(27)24-18-5-3-7-20(13-18)28-2/h3-14H,15H2,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyMARYKFIJNWIAQF-UHFFFAOYSA-N
XLogP5.54
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.54
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-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
CID 19316658
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19316673
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19316652) is N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is COc1cccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The InChIKey is MARYKFIJNWIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-16-9-11-17(12-10-16)25-23(29)26-19-6-4-8-21(14-19)30-15-22(27)24-18-5-3-7-20(13-18)28-2/h3-14H,15H2,1-2H3,(H,24,27)(H2,25,26,29).
What are the key properties of N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 437.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19316652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).