3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide

C26H26BrN3O3S — CID 17343107

IUPAC3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-4-13-33-23-12-10-18(15-21(23)27)24(31)30-26(34)29-22-8-6-5-7-20(22)25(32)28-19-11-9-16(2)17(3)14-19/h5-12,14-15H,4,13H2,1-3H3,(H,28,32)(H2,29,30,31,34)
InChIKeyIMWWRPHOVGTPEE-UHFFFAOYSA-N
MW540.48 g/mol
LogP6.23
Rot. Bonds7

About 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343107) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17343107
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-4-13-33-23-12-10-18(15-21(23)27)24(31)30-26(34)29-22-8-6-5-7-20(22)25(32)28-19-11-9-16(2)17(3)14-19/h5-12,14-15H,4,13H2,1-3H3,(H,28,32)(H2,29,30,31,34)
InChIKeyIMWWRPHOVGTPEE-UHFFFAOYSA-N
XLogP6.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 56.23
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

3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
N-(3,4-dimethylphenyl)-2-[(2-propoxybenzoyl)amino]benzamide
CID 4948024
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342800
3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide (CID 17343107) is 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is IMWWRPHOVGTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-4-13-33-23-12-10-18(15-21(23)27)24(31)30-26(34)29-22-8-6-5-7-20(22)25(32)28-19-11-9-16(2)17(3)14-19/h5-12,14-15H,4,13H2,1-3H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 540.48 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).