2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide

C12H16BrN3OS — CID 107277391

IUPAC2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrN3OS/c1-2-5-15-11(17)7-16-8-3-4-9(12(14)18)10(13)6-8/h3-4,6,16H,2,5,7H2,1H3,(H2,14,18)(H,15,17)
InChIKeyKWYBXXVIBHOXNY-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.02
Rot. Bonds6

About 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide

2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide (PubChem CID 107277391) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
PubChem CID107277391
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrN3OS/c1-2-5-15-11(17)7-16-8-3-4-9(12(14)18)10(13)6-8/h3-4,6,16H,2,5,7H2,1H3,(H2,14,18)(H,15,17)
InChIKeyKWYBXXVIBHOXNY-UHFFFAOYSA-N
XLogP2.02
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
CID 114132816
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-(4-ethyl-3-methylanilino)-N-propylacetamide
CID 113346217
2-(naphthalen-2-ylamino)-N-propylacetamide
CID 43400801
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-chloro-N-(2-methylbutan-2-yl)-4-[[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 60539228
2-(4-bromo-3-fluoroanilino)-N-butylacetamide
CID 65437727

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide?
The IUPAC name of 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide (CID 107277391) is 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide.
What is the SMILES notation for 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide?
The canonical SMILES for 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide is CCCNC(=O)CNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide?
The InChIKey is KWYBXXVIBHOXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-2-5-15-11(17)7-16-8-3-4-9(12(14)18)10(13)6-8/h3-4,6,16H,2,5,7H2,1H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide?
2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide has a molecular weight of 330.25 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide is sourced from PubChem (CID 107277391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).