3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide

C19H20BrN3O4S — CID 17356066

IUPAC3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O4S/c1-11(2)27-16-9-6-13(10-15(16)20)17(24)21-19(28)23-22-18(25)12-4-7-14(26-3)8-5-12/h4-11H,1-3H3,(H,22,25)(H2,21,23,24,28)
InChIKeyXNDVXQGDAQOHPL-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.19
Rot. Bonds5

About 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17356066) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17356066
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Name3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O4S/c1-11(2)27-16-9-6-13(10-15(16)20)17(24)21-19(28)23-22-18(25)12-4-7-14(26-3)8-5-12/h4-11H,1-3H3,(H,22,25)(H2,21,23,24,28)
InChIKeyXNDVXQGDAQOHPL-UHFFFAOYSA-N
XLogP3.19
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.19
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

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
3-bromo-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356074
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 17356072
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4659718
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17356066) is 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is XNDVXQGDAQOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-11(2)27-16-9-6-13(10-15(16)20)17(24)21-19(28)23-22-18(25)12-4-7-14(26-3)8-5-12/h4-11H,1-3H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 466.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17356066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).