3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C22H26BrN3O3S — CID 17201480

IUPAC3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-5-14(4)24-20(27)15-6-9-17(10-7-15)25-22(30)26-21(28)16-8-11-19(18(23)12-16)29-13(2)3/h6-14H,5H2,1-4H3,(H,24,27)(H2,25,26,28,30)
InChIKeyJHUGVAWKHNPRTE-UHFFFAOYSA-N
MW492.44 g/mol
LogP4.89
Rot. Bonds7

About 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17201480) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17201480
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-5-14(4)24-20(27)15-6-9-17(10-7-15)25-22(30)26-21(28)16-8-11-19(18(23)12-16)29-13(2)3/h6-14H,5H2,1-4H3,(H,24,27)(H2,25,26,28,30)
InChIKeyJHUGVAWKHNPRTE-UHFFFAOYSA-N
XLogP4.89
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.89
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-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17201480) is 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is JHUGVAWKHNPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-5-14(4)24-20(27)15-6-9-17(10-7-15)25-22(30)26-21(28)16-8-11-19(18(23)12-16)29-13(2)3/h6-14H,5H2,1-4H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 492.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17201480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).