N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C21H18IN3OS2 — CID 19712821

IUPACN-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C21H18IN3OS2/c22-15-6-8-17(9-7-15)23-20(26)14-28-19-12-10-18(11-13-19)25-21(27)24-16-4-2-1-3-5-16/h1-13H,14H2,(H,23,26)(H2,24,25,27)
InChIKeyBHCOYYIXABUVOX-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.83
Rot. Bonds6

About N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712821) has the molecular formula C21H18IN3OS2 and a molecular weight of 519.43 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712821
Molecular FormulaC21H18IN3OS2
Molecular Weight519.43 g/mol
Exact Mass518.99
IUPAC NameN-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C21H18IN3OS2/c22-15-6-8-17(9-7-15)23-20(26)14-28-19-12-10-18(11-13-19)25-21(27)24-16-4-2-1-3-5-16/h1-13H,14H2,(H,23,26)(H2,24,25,27)
InChIKeyBHCOYYIXABUVOX-UHFFFAOYSA-N
XLogP5.83
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
N-(4-iodophenyl)-2-phenylsulfanylacetamide
CID 2889258
N-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712820
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712782
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712673
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
N-(3,4-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712476

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712821) is N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is BHCOYYIXABUVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN3OS2/c22-15-6-8-17(9-7-15)23-20(26)14-28-19-12-10-18(11-13-19)25-21(27)24-16-4-2-1-3-5-16/h1-13H,14H2,(H,23,26)(H2,24,25,27).
What are the key properties of N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 519.43 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).