N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C29H24N4OS2 — CID 19318063

IUPACN-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc2cc[nH]c2c1)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H24N4OS2/c34-28(31-24-15-14-20-16-17-30-26(20)19-24)27(21-8-3-1-4-9-21)36-25-13-7-12-23(18-25)33-29(35)32-22-10-5-2-6-11-22/h1-19,27,30H,(H,31,34)(H2,32,33,35)
InChIKeyUQSJRQOSVRMKAQ-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.45
Rot. Bonds7

About N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19318063) has the molecular formula C29H24N4OS2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19318063
Molecular FormulaC29H24N4OS2
Molecular Weight508.67 g/mol
Exact Mass508.14
IUPAC NameN-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc2cc[nH]c2c1)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H24N4OS2/c34-28(31-24-15-14-20-16-17-30-26(20)19-24)27(21-8-3-1-4-9-21)36-25-13-7-12-23(18-25)33-29(35)32-22-10-5-2-6-11-22/h1-19,27,30H,(H,31,34)(H2,32,33,35)
InChIKeyUQSJRQOSVRMKAQ-UHFFFAOYSA-N
XLogP7.45
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(1H-indol-6-yl)-2-phenylacetamide
CID 19318279
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316794
N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320025
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19318063) is N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(Nc1ccc2cc[nH]c2c1)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is UQSJRQOSVRMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4OS2/c34-28(31-24-15-14-20-16-17-30-26(20)19-24)27(21-8-3-1-4-9-21)36-25-13-7-12-23(18-25)33-29(35)32-22-10-5-2-6-11-22/h1-19,27,30H,(H,31,34)(H2,32,33,35).
What are the key properties of N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 508.67 g/mol, XLogP of 7.45, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19318063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).