N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide

C13H17BrN2O2S — CID 82867900

IUPACN-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(Br)c(OC)c1)C(N)=S
InChIInChI=1S/C13H17BrN2O2S/c1-4-13(2,11(15)19)12(17)16-8-5-6-9(14)10(7-8)18-3/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyUJSVUYLJBUGSGV-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.10
Rot. Bonds5

About N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide

N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide (PubChem CID 82867900) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
PubChem CID82867900
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC NameN-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(Br)c(OC)c1)C(N)=S
InChIInChI=1S/C13H17BrN2O2S/c1-4-13(2,11(15)19)12(17)16-8-5-6-9(14)10(7-8)18-3/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyUJSVUYLJBUGSGV-UHFFFAOYSA-N
XLogP3.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.10
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-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
3-amino-N-(4-bromo-3-methoxyphenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119724763
N-(4-bromo-3-methoxyphenyl)-2-(ethylamino)-2-methylpropanamide
CID 82868301
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242
2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
CID 114291848
1-(4-bromo-3-methoxyphenyl)-3-ethylthiourea
CID 115672650
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
CID 79451102
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
CID 164652567
N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
CID 113270436
6-amino-N-(4-bromo-3-methoxyphenyl)-4,4-dimethylhexanamide
CID 82867638
2-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 115443247

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide (CID 82867900) is N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(Br)c(OC)c1)C(N)=S.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide?
The InChIKey is UJSVUYLJBUGSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-4-13(2,11(15)19)12(17)16-8-5-6-9(14)10(7-8)18-3/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide?
N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide has a molecular weight of 345.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide is sourced from PubChem (CID 82867900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).