3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

C20H20IN3O4S — CID 17194981

IUPAC3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1I
InChIInChI=1S/C20H20IN3O4S/c1-27-17-7-4-14(12-16(17)21)18(25)23-20(29)22-15-5-2-13(3-6-15)19(26)24-8-10-28-11-9-24/h2-7,12H,8-11H2,1H3,(H2,22,23,25,29)
InChIKeyGDAJWCIYWSMMKU-UHFFFAOYSA-N
MW525.37 g/mol
LogP2.90
Rot. Bonds4

About 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17194981) has the molecular formula C20H20IN3O4S and a molecular weight of 525.37 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17194981
Molecular FormulaC20H20IN3O4S
Molecular Weight525.37 g/mol
Exact Mass525.02
IUPAC Name3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1I
InChIInChI=1S/C20H20IN3O4S/c1-27-17-7-4-14(12-16(17)21)18(25)23-20(29)22-15-5-2-13(3-6-15)19(26)24-8-10-28-11-9-24/h2-7,12H,8-11H2,1H3,(H2,22,23,25,29)
InChIKeyGDAJWCIYWSMMKU-UHFFFAOYSA-N
XLogP2.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
2,2-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]propanamide
CID 17195011
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17195062
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 17194981) is 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is GDAJWCIYWSMMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O4S/c1-27-17-7-4-14(12-16(17)21)18(25)23-20(29)22-15-5-2-13(3-6-15)19(26)24-8-10-28-11-9-24/h2-7,12H,8-11H2,1H3,(H2,22,23,25,29).
What are the key properties of 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 525.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17194981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).