3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide

C22H27BrN4O3S — CID 17230007

IUPAC3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C22H27BrN4O3S/c1-4-27(5-2)13-12-24-20(28)15-6-9-17(10-7-15)25-22(31)26-21(29)16-8-11-19(30-3)18(23)14-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,28)(H2,25,26,29,31)
InChIKeyUVXMDGYJDJUISZ-UHFFFAOYSA-N
MW507.45 g/mol
LogP3.66
Rot. Bonds9

About 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17230007) has the molecular formula C22H27BrN4O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID17230007
Molecular FormulaC22H27BrN4O3S
Molecular Weight507.45 g/mol
Exact Mass506.10
IUPAC Name3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C22H27BrN4O3S/c1-4-27(5-2)13-12-24-20(28)15-6-9-17(10-7-15)25-22(31)26-21(29)16-8-11-19(30-3)18(23)14-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,28)(H2,25,26,29,31)
InChIKeyUVXMDGYJDJUISZ-UHFFFAOYSA-N
XLogP3.66
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 53.66
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-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218741
3-bromo-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-methylbenzamide
CID 17229756
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 17230007) is 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide is CCN(CC)CCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is UVXMDGYJDJUISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3S/c1-4-27(5-2)13-12-24-20(28)15-6-9-17(10-7-15)25-22(31)26-21(29)16-8-11-19(30-3)18(23)14-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,28)(H2,25,26,29,31).
What are the key properties of 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 507.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17230007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).