N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide

C13H18BrN3OS — CID 83170222

IUPACN-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide
SMILESCCC(CC)(C(=O)Nc1ncc(Br)cc1C)C(N)=S
InChIInChI=1S/C13H18BrN3OS/c1-4-13(5-2,11(15)19)12(18)17-10-8(3)6-9(14)7-16-10/h6-7H,4-5H2,1-3H3,(H2,15,19)(H,16,17,18)
InChIKeyYOFDPZJKQVCHLC-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.18
Rot. Bonds5

About N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide

N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide (PubChem CID 83170222) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide.

Molecular Properties

Compound NameN-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide
PubChem CID83170222
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC NameN-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide
SMILESCCC(CC)(C(=O)Nc1ncc(Br)cc1C)C(N)=S
InChIInChI=1S/C13H18BrN3OS/c1-4-13(5-2,11(15)19)12(18)17-10-8(3)6-9(14)7-16-10/h6-7H,4-5H2,1-3H3,(H2,15,19)(H,16,17,18)
InChIKeyYOFDPZJKQVCHLC-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.18
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

N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide
CID 107583679
ethyl 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoacetate
CID 83170551
4-[(5-bromo-3-methyl-2-pyridinyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 83166512
N-(5-bromo-3-methyl-2-pyridinyl)-2-(4-carbamothioylphenyl)acetamide
CID 83164553
2-[(5-bromo-3-methyl-2-pyridinyl)amino]acetamide
CID 79717961
N-(5-bromo-3-methyl-2-pyridinyl)-3,3,3-trifluoropropanamide
CID 81489506
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
CID 83170534
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
CID 83166255
5-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-(ethylamino)pyridine-3-carboxamide
CID 83169522
5-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-hydrazinylpyridine-3-carboxamide
CID 83170019
1-N-(5-bromo-3-methyl-2-pyridinyl)-2-ethylbutane-1,2-diamine
CID 115306109
1-(5-bromo-3-methyl-2-pyridinyl)-3-propan-2-ylurea
CID 83170861

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide?
The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide (CID 83170222) is N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide.
What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide?
The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide is CCC(CC)(C(=O)Nc1ncc(Br)cc1C)C(N)=S.
What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide?
The InChIKey is YOFDPZJKQVCHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-4-13(5-2,11(15)19)12(18)17-10-8(3)6-9(14)7-16-10/h6-7H,4-5H2,1-3H3,(H2,15,19)(H,16,17,18).
What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide?
N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide has a molecular weight of 344.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide is sourced from PubChem (CID 83170222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).