2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide

C14H15Cl3IN3O2S — CID 3772162

IUPAC2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1I
InChIInChI=1S/C14H15Cl3IN3O2S/c15-14(16,17)12(20-13(24)21-5-7-23-8-6-21)19-11(22)9-3-1-2-4-10(9)18/h1-4,12H,5-8H2,(H,19,22)(H,20,24)
InChIKeyUPFOXNIZYRRBPG-UHFFFAOYSA-N
MW522.62 g/mol
LogP2.92
Rot. Bonds3

About 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide

2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide (PubChem CID 3772162) has the molecular formula C14H15Cl3IN3O2S and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
PubChem CID3772162
Molecular FormulaC14H15Cl3IN3O2S
Molecular Weight522.62 g/mol
Exact Mass520.90
IUPAC Name2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1I
InChIInChI=1S/C14H15Cl3IN3O2S/c15-14(16,17)12(20-13(24)21-5-7-23-8-6-21)19-11(22)9-3-1-2-4-10(9)18/h1-4,12H,5-8H2,(H,19,22)(H,20,24)
InChIKeyUPFOXNIZYRRBPG-UHFFFAOYSA-N
XLogP2.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide
CID 35580254
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 3968266
N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
CID 98150971
N-(2-iodophenyl)morpholine-4-carbothioamide
CID 125475312
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
2-iodo-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205432
2-iodo-N-(oxan-4-yl)benzamide
CID 61063086
2-iodo-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 122299045
2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17314165
N-butan-2-yl-2-iodobenzamide
CID 3344108
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2506492

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide?
The IUPAC name of 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide (CID 3772162) is 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide.
What is the SMILES notation for 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide?
The canonical SMILES for 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide is O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide?
The InChIKey is UPFOXNIZYRRBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3IN3O2S/c15-14(16,17)12(20-13(24)21-5-7-23-8-6-21)19-11(22)9-3-1-2-4-10(9)18/h1-4,12H,5-8H2,(H,19,22)(H,20,24).
What are the key properties of 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide?
2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide has a molecular weight of 522.62 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide is sourced from PubChem (CID 3772162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).