3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide

C19H19Br2N3O4S — CID 17343187

IUPAC3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1Br
InChIInChI=1S/C19H19Br2N3O4S/c1-3-8-28-16-7-5-11(9-14(16)21)17(25)22-19(29)24-23-18(26)12-4-6-15(27-2)13(20)10-12/h4-7,9-10H,3,8H2,1-2H3,(H,23,26)(H2,22,24,25,29)
InChIKeyVMWHNUPAOVVLOX-UHFFFAOYSA-N
MW545.25 g/mol
LogP3.96
Rot. Bonds6

About 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343187) has the molecular formula C19H19Br2N3O4S and a molecular weight of 545.25 g/mol. Its IUPAC name is 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
PubChem CID17343187
Molecular FormulaC19H19Br2N3O4S
Molecular Weight545.25 g/mol
Exact Mass542.95
IUPAC Name3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1Br
InChIInChI=1S/C19H19Br2N3O4S/c1-3-8-28-16-7-5-11(9-14(16)21)17(25)22-19(29)24-23-18(26)12-4-6-15(27-2)13(20)10-12/h4-7,9-10H,3,8H2,1-2H3,(H,23,26)(H2,22,24,25,29)
InChIKeyVMWHNUPAOVVLOX-UHFFFAOYSA-N
XLogP3.96
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.25
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide (CID 17343187) is 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The InChIKey is VMWHNUPAOVVLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O4S/c1-3-8-28-16-7-5-11(9-14(16)21)17(25)22-19(29)24-23-18(26)12-4-6-15(27-2)13(20)10-12/h4-7,9-10H,3,8H2,1-2H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide has a molecular weight of 545.25 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).