[4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite

C22H21IN2OS — CID 126723287

IUPAC[4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite
SMILESCCCc1ccc(C(=O)Nc2cc(-c3ccc(SI)cc3)ccc2N)cc1
InChIInChI=1S/C22H21IN2OS/c1-2-3-15-4-6-17(7-5-15)22(26)25-21-14-18(10-13-20(21)24)16-8-11-19(27-23)12-9-16/h4-14H,2-3,24H2,1H3,(H,25,26)
InChIKeyLDNAYUCWKBIABX-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.58
Rot. Bonds6

About [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite

[4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite (PubChem CID 126723287) has the molecular formula C22H21IN2OS and a molecular weight of 488.39 g/mol. Its IUPAC name is [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite.

Molecular Properties

Compound Name[4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite
PubChem CID126723287
Molecular FormulaC22H21IN2OS
Molecular Weight488.39 g/mol
Exact Mass488.04
IUPAC Name[4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite
SMILESCCCc1ccc(C(=O)Nc2cc(-c3ccc(SI)cc3)ccc2N)cc1
InChIInChI=1S/C22H21IN2OS/c1-2-3-15-4-6-17(7-5-15)22(26)25-21-14-18(10-13-20(21)24)16-8-11-19(27-23)12-9-16/h4-14H,2-3,24H2,1H3,(H,25,26)
InChIKeyLDNAYUCWKBIABX-UHFFFAOYSA-N
XLogP6.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-ethylsulfanylbenzamide
CID 168913873
N-(2-amino-5-pyridin-4-ylphenyl)-4-methylsulfanylbenzamide
CID 168913976
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl N-ethylcarbamate
CID 91362734
N-(2-amino-5-phenylphenyl)-4-(3-oxo-4-phenylbutyl)benzamide
CID 59627328
N-(2-amino-5-phenylphenyl)-4-(5-methyl-3-oxohexyl)benzamide
CID 59627338
N-(2-amino-5-propylsulfanylphenyl)-4-iodobenzamide
CID 43549022
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl-methylcarbamic acid
CID 68778186
N-(2-amino-5-phenyl-3-pyridinyl)-4-propylbenzamide
CID 126722806
methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25032862
N-(2-amino-5-phenylphenyl)-4-[[ethoxy(methyl)phosphoryl]methyl]benzamide
CID 25013304
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropylamino)methyl]benzamide
CID 25158263
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropanoylamino)methyl]benzamide
CID 25156529

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite?
The IUPAC name of [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite (CID 126723287) is [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite.
What is the SMILES notation for [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite?
The canonical SMILES for [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite is CCCc1ccc(C(=O)Nc2cc(-c3ccc(SI)cc3)ccc2N)cc1.
What is the InChIKey of [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite?
The InChIKey is LDNAYUCWKBIABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2OS/c1-2-3-15-4-6-17(7-5-15)22(26)25-21-14-18(10-13-20(21)24)16-8-11-19(27-23)12-9-16/h4-14H,2-3,24H2,1H3,(H,25,26).
What are the key properties of [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite?
[4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite has a molecular weight of 488.39 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-3-[(4-propylbenzoyl)amino]phenyl]phenyl] thiohypoiodite is sourced from PubChem (CID 126723287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).