N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide

C14H19BrN2OS — CID 107583679

IUPACN-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide
SMILESCCC(CC)(C(=O)Nc1cc(C)cc(Br)c1)C(N)=S
InChIInChI=1S/C14H19BrN2OS/c1-4-14(5-2,12(16)19)13(18)17-11-7-9(3)6-10(15)8-11/h6-8H,4-5H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyDWQYJFHPEQNVDT-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.79
Rot. Bonds5

About N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide

N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide (PubChem CID 107583679) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide
PubChem CID107583679
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC NameN-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide
SMILESCCC(CC)(C(=O)Nc1cc(C)cc(Br)c1)C(N)=S
InChIInChI=1S/C14H19BrN2OS/c1-4-14(5-2,12(16)19)13(18)17-11-7-9(3)6-10(15)8-11/h6-8H,4-5H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyDWQYJFHPEQNVDT-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.79
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-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
N-(5-bromo-3-methyl-2-pyridinyl)-2-carbamothioyl-2-ethylbutanamide
CID 83170222
N-(3-bromo-5-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 107582673
N-(3-bromo-5-methylphenyl)-2-methoxy-2-methylpropanamide
CID 104938678
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107577182
2-carbamothioyl-2-ethyl-N-(4-methoxy-2-methylphenyl)butanamide
CID 62872444
N-(3-bromo-5-methylphenyl)-3,3,3-trifluoropropanamide
CID 104938652
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide
CID 65437545

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide (CID 107583679) is N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide is CCC(CC)(C(=O)Nc1cc(C)cc(Br)c1)C(N)=S.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide?
The InChIKey is DWQYJFHPEQNVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-4-14(5-2,12(16)19)13(18)17-11-7-9(3)6-10(15)8-11/h6-8H,4-5H2,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide?
N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide has a molecular weight of 343.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide is sourced from PubChem (CID 107583679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).