3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C24H24BrN3O4S — CID 43887006

IUPAC3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCc3ccco3)cc2)cc1Br
InChIInChI=1S/C24H24BrN3O4S/c1-15(2)14-32-21-10-7-17(12-20(21)25)23(30)28-24(33)27-18-8-5-16(6-9-18)22(29)26-13-19-4-3-11-31-19/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeyKUKVEENFGVPFEN-UHFFFAOYSA-N
MW530.44 g/mol
LogP5.13
Rot. Bonds8

About 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 43887006) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID43887006
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCc3ccco3)cc2)cc1Br
InChIInChI=1S/C24H24BrN3O4S/c1-15(2)14-32-21-10-7-17(12-20(21)25)23(30)28-24(33)27-18-8-5-16(6-9-18)22(29)26-13-19-4-3-11-31-19/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeyKUKVEENFGVPFEN-UHFFFAOYSA-N
XLogP5.13
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352310
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339737
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 935458
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 28638586
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17200195
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 43887006) is 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCc3ccco3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is KUKVEENFGVPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c1-15(2)14-32-21-10-7-17(12-20(21)25)23(30)28-24(33)27-18-8-5-16(6-9-18)22(29)26-13-19-4-3-11-31-19/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 530.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 43887006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).