3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide

C14H20BrN3OS — CID 107278080

IUPAC3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H20BrN3OS/c1-9(2)8-18-13(19)5-6-17-10-3-4-11(14(16)20)12(15)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyYRIRZDFZFPFQBH-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.66
Rot. Bonds7

About 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide

3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide (PubChem CID 107278080) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
PubChem CID107278080
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H20BrN3OS/c1-9(2)8-18-13(19)5-6-17-10-3-4-11(14(16)20)12(15)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyYRIRZDFZFPFQBH-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
CID 104500891
2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
CID 107277391
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide (CID 107278080) is 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
The InChIKey is YRIRZDFZFPFQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-9(2)8-18-13(19)5-6-17-10-3-4-11(14(16)20)12(15)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide has a molecular weight of 358.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 107278080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).