3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide

C19H20BrN3O3S — CID 54791466

IUPAC3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O3S/c1-26-11-3-10-21-17(24)14-4-2-5-16(12-14)22-19(27)23-18(25)13-6-8-15(20)9-7-13/h2,4-9,12H,3,10-11H2,1H3,(H,21,24)(H2,22,23,25,27)
InChIKeyNIQWZWKDQXAECX-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.34
Rot. Bonds7

About 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide

3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 54791466) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
PubChem CID54791466
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O3S/c1-26-11-3-10-21-17(24)14-4-2-5-16(12-14)22-19(27)23-18(25)13-6-8-15(20)9-7-13/h2,4-9,12H,3,10-11H2,1H3,(H,21,24)(H2,22,23,25,27)
InChIKeyNIQWZWKDQXAECX-UHFFFAOYSA-N
XLogP3.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
3-bromo-N-[4-(3-methoxypropylcarbamoyl)phenyl]benzamide
CID 54790791
N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164239
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide (CID 54791466) is 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The InChIKey is NIQWZWKDQXAECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-26-11-3-10-21-17(24)14-4-2-5-16(12-14)22-19(27)23-18(25)13-6-8-15(20)9-7-13/h2,4-9,12H,3,10-11H2,1H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 450.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 54791466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).