2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide

C28H24N4O2S2 — CID 19318265

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccccn3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H24N4O2S2/c1-19(33)20-13-15-22(16-14-20)30-28(35)31-23-10-7-11-24(18-23)36-26(21-8-3-2-4-9-21)27(34)32-25-12-5-6-17-29-25/h2-18,26H,1H3,(H,29,32,34)(H2,30,31,35)
InChIKeyDNMKMHZZVDULCT-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.57
Rot. Bonds8

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide (PubChem CID 19318265) has the molecular formula C28H24N4O2S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
PubChem CID19318265
Molecular FormulaC28H24N4O2S2
Molecular Weight512.66 g/mol
Exact Mass512.13
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccccn3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H24N4O2S2/c1-19(33)20-13-15-22(16-14-20)30-28(35)31-23-10-7-11-24(18-23)36-26(21-8-3-2-4-9-21)27(34)32-25-12-5-6-17-29-25/h2-18,26H,1H3,(H,29,32,34)(H2,30,31,35)
InChIKeyDNMKMHZZVDULCT-UHFFFAOYSA-N
XLogP6.57
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.57
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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide
CID 19318211
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19317394
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
CID 19318279
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380
(2S)-2-phenyl-2-phenylsulfanyl-N-pyridin-2-ylacetamide
CID 40546464
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 19317360
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 19318270
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide (CID 19318265) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccccn3)c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide?
The InChIKey is DNMKMHZZVDULCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S2/c1-19(33)20-13-15-22(16-14-20)30-28(35)31-23-10-7-11-24(18-23)36-26(21-8-3-2-4-9-21)27(34)32-25-12-5-6-17-29-25/h2-18,26H,1H3,(H,29,32,34)(H2,30,31,35).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide has a molecular weight of 512.66 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide is sourced from PubChem (CID 19318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).