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

C22H20N4O2S2 — CID 19318230

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccncc3)c2)cc1
InChIInChI=1S/C22H20N4O2S2/c1-15(27)16-5-7-17(8-6-16)25-22(29)26-19-3-2-4-20(13-19)30-14-21(28)24-18-9-11-23-12-10-18/h2-13H,14H2,1H3,(H,23,24,28)(H2,25,26,29)
InChIKeyXUMQPYPCVVDVEI-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.82
Rot. Bonds7

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide (PubChem CID 19318230) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
PubChem CID19318230
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccncc3)c2)cc1
InChIInChI=1S/C22H20N4O2S2/c1-15(27)16-5-7-17(8-6-16)25-22(29)26-19-3-2-4-20(13-19)30-14-21(28)24-18-9-11-23-12-10-18/h2-13H,14H2,1H3,(H,23,24,28)(H2,25,26,29)
InChIKeyXUMQPYPCVVDVEI-UHFFFAOYSA-N
XLogP4.82
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.82
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-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 19317237
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19316201

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide (CID 19318230) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccncc3)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide?
The InChIKey is XUMQPYPCVVDVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-15(27)16-5-7-17(8-6-16)25-22(29)26-19-3-2-4-20(13-19)30-14-21(28)24-18-9-11-23-12-10-18/h2-13H,14H2,1H3,(H,23,24,28)(H2,25,26,29).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide has a molecular weight of 436.56 g/mol, XLogP of 4.82, 7 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-N-pyridin-4-ylacetamide is sourced from PubChem (CID 19318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).