2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide

C13H18BrN3OS — CID 9236752

IUPAC2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H18BrN3OS/c1-3-15-12(18)9-17(4-2)13(19)16-11-7-5-6-10(14)8-11/h5-8H,3-4,9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyLQTMKHXGROKUKB-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.60
Rot. Bonds5

About 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide

2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide (PubChem CID 9236752) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide
PubChem CID9236752
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H18BrN3OS/c1-3-15-12(18)9-17(4-2)13(19)16-11-7-5-6-10(14)8-11/h5-8H,3-4,9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyLQTMKHXGROKUKB-UHFFFAOYSA-N
XLogP2.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[ethyl-[(4-fluorophenyl)carbamothioyl]amino]acetamide
CID 9213542
N-(3-bromophenyl)-2-(diethylamino)acetamide
CID 975030
N,N-diethyl-3-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 40700702
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3-bromophenyl)acetamide
CID 113160547
2-[[2-(3-acetylanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9432878
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509
1,1-diethyl-3-(3-ethylphenyl)thiourea
CID 43384839
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-3-hydroxybenzamide
CID 54986420
3-[[2-(3-bromophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 27875323
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696138
N-(3-bromophenyl)-N',N'-dipropyloxamide
CID 47335979
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-2-methylbenzamide
CID 82795366

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide (CID 9236752) is 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)C(=S)Nc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
The InChIKey is LQTMKHXGROKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-3-15-12(18)9-17(4-2)13(19)16-11-7-5-6-10(14)8-11/h5-8H,3-4,9H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide has a molecular weight of 344.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 9236752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).