N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide

C13H17BrN2OS — CID 112736120

IUPACN-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H17BrN2OS/c1-13(2,3)7-11(17)16-8-4-5-9(12(15)18)10(14)6-8/h4-6H,7H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyDZDLHRDXVYXQEE-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.46
Rot. Bonds3

About N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide

N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide (PubChem CID 112736120) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
PubChem CID112736120
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H17BrN2OS/c1-13(2,3)7-11(17)16-8-4-5-9(12(15)18)10(14)6-8/h4-6H,7H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyDZDLHRDXVYXQEE-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.46
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-(4-amino-3-bromophenyl)-3,3-dimethylbutanamide
CID 82861698
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
CID 107277391
(4-acetyl-3-bromophenyl)thiourea
CID 169358240
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
CID 112736128
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
CID 114132816
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-(3,4-difluorophenyl)-3,3-dimethylbutanamide
CID 842282
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide (CID 112736120) is N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide?
The InChIKey is DZDLHRDXVYXQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-13(2,3)7-11(17)16-8-4-5-9(12(15)18)10(14)6-8/h4-6H,7H2,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide?
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide has a molecular weight of 329.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 112736120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).