3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide

C19H20BrN3O3S — CID 17223018

IUPAC3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C19H20BrN3O3S/c1-3-9-21-17(24)12-5-4-6-14(10-12)22-19(27)23-18(25)13-7-8-16(26-2)15(20)11-13/h4-8,10-11H,3,9H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeySIQKBXILJDHQAY-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.72
Rot. Bonds6

About 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17223018) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17223018
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C19H20BrN3O3S/c1-3-9-21-17(24)12-5-4-6-14(10-12)22-19(27)23-18(25)13-7-8-16(26-2)15(20)11-13/h4-8,10-11H,3,9H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeySIQKBXILJDHQAY-UHFFFAOYSA-N
XLogP3.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.72
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-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-4-methoxy-N-[3-(2-methoxyethylcarbamoyl)phenyl]benzamide
CID 17218947
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-4-(2-methoxyethoxy)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 17222743
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17223018) is 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is SIQKBXILJDHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-3-9-21-17(24)12-5-4-6-14(10-12)22-19(27)23-18(25)13-7-8-16(26-2)15(20)11-13/h4-8,10-11H,3,9H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 450.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17223018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).