4-(2-iodobenzoyl)morpholine-2-carbothioamide

C12H13IN2O2S — CID 79674398

IUPAC4-(2-iodobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2ccccc2I)CCO1
InChIInChI=1S/C12H13IN2O2S/c13-9-4-2-1-3-8(9)12(16)15-5-6-17-10(7-15)11(14)18/h1-4,10H,5-7H2,(H2,14,18)
InChIKeyJWFZUEUJJMJPPG-UHFFFAOYSA-N
MW376.22 g/mol
LogP1.42
Rot. Bonds2

About 4-(2-iodobenzoyl)morpholine-2-carbothioamide

4-(2-iodobenzoyl)morpholine-2-carbothioamide (PubChem CID 79674398) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 4-(2-iodobenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2-iodobenzoyl)morpholine-2-carbothioamide
PubChem CID79674398
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC Name4-(2-iodobenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2ccccc2I)CCO1
InChIInChI=1S/C12H13IN2O2S/c13-9-4-2-1-3-8(9)12(16)15-5-6-17-10(7-15)11(14)18/h1-4,10H,5-7H2,(H2,14,18)
InChIKeyJWFZUEUJJMJPPG-UHFFFAOYSA-N
XLogP1.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
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

4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide
CID 79674577
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
2-carbamothioyl-N-phenylmorpholine-4-carboxamide
CID 79675023
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
N'-hydroxy-4-(2-hydroxybenzoyl)morpholine-2-carboximidamide
CID 79680984
4-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(3-methylfuran-2-carbonyl)morpholine-2-carbothioamide
CID 79674751
(2S)-4-(2-anilinobenzoyl)morpholine-2-carboxamide
CID 94371242

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodobenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2-iodobenzoyl)morpholine-2-carbothioamide (CID 79674398) is 4-(2-iodobenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2-iodobenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2-iodobenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2ccccc2I)CCO1.
What is the InChIKey of 4-(2-iodobenzoyl)morpholine-2-carbothioamide?
The InChIKey is JWFZUEUJJMJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c13-9-4-2-1-3-8(9)12(16)15-5-6-17-10(7-15)11(14)18/h1-4,10H,5-7H2,(H2,14,18).
What are the key properties of 4-(2-iodobenzoyl)morpholine-2-carbothioamide?
4-(2-iodobenzoyl)morpholine-2-carbothioamide has a molecular weight of 376.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodobenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).