2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide

C12H16BrN3OS — CID 114132816

IUPAC2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrN3OS/c1-3-16(2)11(17)7-15-8-4-5-9(12(14)18)10(13)6-8/h4-6,15H,3,7H2,1-2H3,(H2,14,18)
InChIKeyNRCLRJVWQYXNDN-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.97
Rot. Bonds5

About 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide

2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide (PubChem CID 114132816) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
PubChem CID114132816
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrN3OS/c1-3-16(2)11(17)7-15-8-4-5-9(12(14)18)10(13)6-8/h4-6,15H,3,7H2,1-2H3,(H2,14,18)
InChIKeyNRCLRJVWQYXNDN-UHFFFAOYSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
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-propylacetamide
CID 107277391
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
2-(3,4-diethoxyanilino)-N-ethyl-N-methylacetamide
CID 43309603
2-[4-(dimethylamino)anilino]-N-ethyl-N-methylacetamide
CID 43617050
N-ethyl-2-(4-ethylanilino)-N-methylacetamide
CID 43309649
N-ethyl-2-(4-fluoroanilino)-N-methylacetamide
CID 43309636
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
CID 107277683
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide?
The IUPAC name of 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide (CID 114132816) is 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide is CCN(C)C(=O)CNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide?
The InChIKey is NRCLRJVWQYXNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-3-16(2)11(17)7-15-8-4-5-9(12(14)18)10(13)6-8/h4-6,15H,3,7H2,1-2H3,(H2,14,18).
What are the key properties of 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide?
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide has a molecular weight of 330.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide is sourced from PubChem (CID 114132816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).