4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide

C22H26IN3O4S — CID 4934590

IUPAC4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1
InChIInChI=1S/C22H26IN3O4S/c1-3-4-5-6-13-30-17-10-7-15(8-11-17)20(27)24-22(31)26-25-21(28)16-9-12-19(29-2)18(23)14-16/h7-12,14H,3-6,13H2,1-2H3,(H,25,28)(H2,24,26,27,31)
InChIKeyZESUHUZMJZTHRI-UHFFFAOYSA-N
MW555.44 g/mol
LogP4.21
Rot. Bonds9

About 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide

4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4934590) has the molecular formula C22H26IN3O4S and a molecular weight of 555.44 g/mol. Its IUPAC name is 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4934590
Molecular FormulaC22H26IN3O4S
Molecular Weight555.44 g/mol
Exact Mass555.07
IUPAC Name4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1
InChIInChI=1S/C22H26IN3O4S/c1-3-4-5-6-13-30-17-10-7-15(8-11-17)20(27)24-22(31)26-25-21(28)16-9-12-19(29-2)18(23)14-16/h7-12,14H,3-6,13H2,1-2H3,(H,25,28)(H2,24,26,27,31)
InChIKeyZESUHUZMJZTHRI-UHFFFAOYSA-N
XLogP4.21
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 4934590) is 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1.
What is the InChIKey of 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is ZESUHUZMJZTHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O4S/c1-3-4-5-6-13-30-17-10-7-15(8-11-17)20(27)24-22(31)26-25-21(28)16-9-12-19(29-2)18(23)14-16/h7-12,14H,3-6,13H2,1-2H3,(H,25,28)(H2,24,26,27,31).
What are the key properties of 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 555.44 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4934590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).