2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide

C33H27N3O2S2 — CID 19317365

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)c2)cc1
InChIInChI=1S/C33H27N3O2S2/c1-22(37)23-14-17-27(18-15-23)35-33(39)36-28-12-7-13-30(21-28)40-31(25-9-3-2-4-10-25)32(38)34-29-19-16-24-8-5-6-11-26(24)20-29/h2-21,31H,1H3,(H,34,38)(H2,35,36,39)
InChIKeyLAKXMPBCPGZWFA-UHFFFAOYSA-N
MW561.73 g/mol
LogP8.32
Rot. Bonds8

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide (PubChem CID 19317365) has the molecular formula C33H27N3O2S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
PubChem CID19317365
Molecular FormulaC33H27N3O2S2
Molecular Weight561.73 g/mol
Exact Mass561.15
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)c2)cc1
InChIInChI=1S/C33H27N3O2S2/c1-22(37)23-14-17-27(18-15-23)35-33(39)36-28-12-7-13-30(21-28)40-31(25-9-3-2-4-10-25)32(38)34-29-19-16-24-8-5-6-11-26(24)20-29/h2-21,31H,1H3,(H,34,38)(H2,35,36,39)
InChIKeyLAKXMPBCPGZWFA-UHFFFAOYSA-N
XLogP8.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 58.32
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

2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
CID 19318279
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
CID 19318265
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-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 19318270
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide (CID 19317365) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
The InChIKey is LAKXMPBCPGZWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2S2/c1-22(37)23-14-17-27(18-15-23)35-33(39)36-28-12-7-13-30(21-28)40-31(25-9-3-2-4-10-25)32(38)34-29-19-16-24-8-5-6-11-26(24)20-29/h2-21,31H,1H3,(H,34,38)(H2,35,36,39).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide has a molecular weight of 561.73 g/mol, XLogP of 8.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide is sourced from PubChem (CID 19317365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).