5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

C18H17BrN2O4S — CID 4513373

IUPAC5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C18H17BrN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-15-7-6-12(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyXBXPIVOBJOALJJ-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.06
Rot. Bonds5

About 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4513373) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID4513373
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Name5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C18H17BrN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-15-7-6-12(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyXBXPIVOBJOALJJ-UHFFFAOYSA-N
XLogP4.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 3737122
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142726
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (CID 4513373) is 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is XBXPIVOBJOALJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-15-7-6-12(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 437.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4513373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).