4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide

C12H15IN2OS — CID 79680838

IUPAC4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(Cc2ccc(I)cc2)CCO1
InChIInChI=1S/C12H15IN2OS/c13-10-3-1-9(2-4-10)7-15-5-6-16-11(8-15)12(14)17/h1-4,11H,5-8H2,(H2,14,17)
InChIKeyHHOUUSXLVBXSFK-UHFFFAOYSA-N
MW362.24 g/mol
LogP1.78
Rot. Bonds3

About 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide

4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide (PubChem CID 79680838) has the molecular formula C12H15IN2OS and a molecular weight of 362.24 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide
PubChem CID79680838
Molecular FormulaC12H15IN2OS
Molecular Weight362.24 g/mol
Exact Mass361.99
IUPAC Name4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(Cc2ccc(I)cc2)CCO1
InChIInChI=1S/C12H15IN2OS/c13-10-3-1-9(2-4-10)7-15-5-6-16-11(8-15)12(14)17/h1-4,11H,5-8H2,(H2,14,17)
InChIKeyHHOUUSXLVBXSFK-UHFFFAOYSA-N
XLogP1.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 51.78
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-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide
CID 79681122
4-[(1-ethylpyrazol-4-yl)methyl]morpholine-2-carbothioamide
CID 79681565
2-(2-carbamothioylmorpholin-4-yl)acetamide
CID 79680931
4-(pyridin-2-ylmethyl)morpholine-2-carbothioamide
CID 79680850
4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide
CID 79681213
(2S)-4-benzyl-N'-hydroxymorpholine-2-carboximidamide
CID 51530238
4-(2-morpholin-4-ylethyl)morpholine-2-carbothioamide
CID 79681028
4-(4-phenylbutyl)morpholine-2-carbothioamide
CID 114333646
4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide
CID 107042983
4-(3-hydroxypropyl)morpholine-2-carbothioamide
CID 79681555
4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
CID 79680600
4-(4-methylpentyl)morpholine-2-carbothioamide
CID 83156168

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide?
The IUPAC name of 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide (CID 79680838) is 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide is NC(=S)C1CN(Cc2ccc(I)cc2)CCO1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide?
The InChIKey is HHOUUSXLVBXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2OS/c13-10-3-1-9(2-4-10)7-15-5-6-16-11(8-15)12(14)17/h1-4,11H,5-8H2,(H2,14,17).
What are the key properties of 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide?
4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide has a molecular weight of 362.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide is sourced from PubChem (CID 79680838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).