2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide

C28H26N4O4S3 — CID 19317104

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C28H26N4O4S3/c1-36-25-13-6-5-12-24(25)32-28(37)31-21-10-7-11-22(18-21)38-26(19-8-3-2-4-9-19)27(33)30-20-14-16-23(17-15-20)39(29,34)35/h2-18,26H,1H3,(H,30,33)(H2,29,34,35)(H2,31,32,37)
InChIKeyUKZYXQBYWWUPIE-UHFFFAOYSA-N
MW578.74 g/mol
LogP5.62
Rot. Bonds9

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 19317104) has the molecular formula C28H26N4O4S3 and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID19317104
Molecular FormulaC28H26N4O4S3
Molecular Weight578.74 g/mol
Exact Mass578.11
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C28H26N4O4S3/c1-36-25-13-6-5-12-24(25)32-28(37)31-21-10-7-11-22(18-21)38-26(19-8-3-2-4-9-19)27(33)30-20-14-16-23(17-15-20)39(29,34)35/h2-18,26H,1H3,(H,30,33)(H2,29,34,35)(H2,31,32,37)
InChIKeyUKZYXQBYWWUPIE-UHFFFAOYSA-N
XLogP5.62
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 19318196
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
4-methyl-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907255
4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 19317859
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide (CID 19317104) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is UKZYXQBYWWUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S3/c1-36-25-13-6-5-12-24(25)32-28(37)31-21-10-7-11-22(18-21)38-26(19-8-3-2-4-9-19)27(33)30-20-14-16-23(17-15-20)39(29,34)35/h2-18,26H,1H3,(H,30,33)(H2,29,34,35)(H2,31,32,37).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 578.74 g/mol, XLogP of 5.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 19317104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).