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

C20H21BrIN3O4S — CID 4956198

IUPAC3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1Br
InChIInChI=1S/C20H21BrIN3O4S/c1-3-4-9-29-16-7-5-12(10-14(16)21)18(26)23-20(30)25-24-19(27)13-6-8-17(28-2)15(22)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,27)(H2,23,25,26,30)
InChIKeyTUYACBZRWNVYAG-UHFFFAOYSA-N
MW606.28 g/mol
LogP4.19
Rot. Bonds7

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

3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4956198) has the molecular formula C20H21BrIN3O4S and a molecular weight of 606.28 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4956198
Molecular FormulaC20H21BrIN3O4S
Molecular Weight606.28 g/mol
Exact Mass604.95
IUPAC Name3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1Br
InChIInChI=1S/C20H21BrIN3O4S/c1-3-4-9-29-16-7-5-12(10-14(16)21)18(26)23-20(30)25-24-19(27)13-6-8-17(28-2)15(22)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,27)(H2,23,25,26,30)
InChIKeyTUYACBZRWNVYAG-UHFFFAOYSA-N
XLogP4.19
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.28
LogP ≤ 54.19
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

3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 4956198) is 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is TUYACBZRWNVYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrIN3O4S/c1-3-4-9-29-16-7-5-12(10-14(16)21)18(26)23-20(30)25-24-19(27)13-6-8-17(28-2)15(22)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 606.28 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4956198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).