N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide

C18H17ClIN3O2S — CID 3297915

IUPACN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(I)cc1
InChIInChI=1S/C18H17ClIN3O2S/c19-13-3-6-16(23-7-9-25-10-8-23)15(11-13)21-18(26)22-17(24)12-1-4-14(20)5-2-12/h1-6,11H,7-10H2,(H2,21,22,24,26)
InChIKeyJDBFSAVSDNTGJM-UHFFFAOYSA-N
MW501.78 g/mol
LogP3.91
Rot. Bonds3

About N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide (PubChem CID 3297915) has the molecular formula C18H17ClIN3O2S and a molecular weight of 501.78 g/mol. Its IUPAC name is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
PubChem CID3297915
Molecular FormulaC18H17ClIN3O2S
Molecular Weight501.78 g/mol
Exact Mass500.98
IUPAC NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(I)cc1
InChIInChI=1S/C18H17ClIN3O2S/c19-13-3-6-16(23-7-9-25-10-8-23)15(11-13)21-18(26)22-17(24)12-1-4-14(20)5-2-12/h1-6,11H,7-10H2,(H2,21,22,24,26)
InChIKeyJDBFSAVSDNTGJM-UHFFFAOYSA-N
XLogP3.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.78
LogP ≤ 53.91
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

4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 3961026
N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide
CID 4246175
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
4-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)-2-iodobenzamide
CID 38910526
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1257332
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-(5-bromo-2-morpholin-4-ylphenyl)-4-chlorobenzamide
CID 55363665
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide (CID 3297915) is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide is O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(I)cc1.
What is the InChIKey of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide?
The InChIKey is JDBFSAVSDNTGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClIN3O2S/c19-13-3-6-16(23-7-9-25-10-8-23)15(11-13)21-18(26)22-17(24)12-1-4-14(20)5-2-12/h1-6,11H,7-10H2,(H2,21,22,24,26).
What are the key properties of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide?
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide has a molecular weight of 501.78 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 3297915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).