5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide

C19H19Br2N3O3S — CID 17352415

IUPAC5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C19H19Br2N3O3S/c1-3-8-27-16-7-6-13(20)10-14(16)18(26)22-19(28)24-23-17(25)12-5-4-11(2)15(21)9-12/h4-7,9-10H,3,8H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyLKSTYMYJADEPSK-UHFFFAOYSA-N
MW529.25 g/mol
LogP4.26
Rot. Bonds5

About 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352415) has the molecular formula C19H19Br2N3O3S and a molecular weight of 529.25 g/mol. Its IUPAC name is 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
PubChem CID17352415
Molecular FormulaC19H19Br2N3O3S
Molecular Weight529.25 g/mol
Exact Mass526.95
IUPAC Name5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C19H19Br2N3O3S/c1-3-8-27-16-7-6-13(20)10-14(16)18(26)22-19(28)24-23-17(25)12-5-4-11(2)15(21)9-12/h4-7,9-10H,3,8H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyLKSTYMYJADEPSK-UHFFFAOYSA-N
XLogP4.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.25
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
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
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
3-bromo-4-methyl-N'-(2-propoxybenzoyl)benzohydrazide
CID 4931652
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide (CID 17352415) is 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is LKSTYMYJADEPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O3S/c1-3-8-27-16-7-6-13(20)10-14(16)18(26)22-19(28)24-23-17(25)12-5-4-11(2)15(21)9-12/h4-7,9-10H,3,8H2,1-2H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 529.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).