4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide

C18H18IN3O2S — CID 1017014

IUPAC4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(I)cc1
InChIInChI=1S/C18H18IN3O2S/c19-14-7-5-13(6-8-14)17(23)21-18(25)20-15-3-1-2-4-16(15)22-9-11-24-12-10-22/h1-8H,9-12H2,(H2,20,21,23,25)
InChIKeyZDJSVXIWWJIXMI-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.25
Rot. Bonds3

About 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide

4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 1017014) has the molecular formula C18H18IN3O2S and a molecular weight of 467.33 g/mol. Its IUPAC name is 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID1017014
Molecular FormulaC18H18IN3O2S
Molecular Weight467.33 g/mol
Exact Mass467.02
IUPAC Name4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(I)cc1
InChIInChI=1S/C18H18IN3O2S/c19-14-7-5-13(6-8-14)17(23)21-18(25)20-15-3-1-2-4-16(15)22-9-11-24-12-10-22/h1-8H,9-12H2,(H2,20,21,23,25)
InChIKeyZDJSVXIWWJIXMI-UHFFFAOYSA-N
XLogP3.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide
CID 1312311
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
3,5-dimethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 969408
4-[(R)-methylsulfinyl]-N-(2-morpholin-4-ylphenyl)benzamide
CID 95332749

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 1017014) is 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is ZDJSVXIWWJIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2S/c19-14-7-5-13(6-8-14)17(23)21-18(25)20-15-3-1-2-4-16(15)22-9-11-24-12-10-22/h1-8H,9-12H2,(H2,20,21,23,25).
What are the key properties of 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 467.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1017014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).