3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide

C14H20BrN3OS — CID 114903494

IUPAC3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H20BrN3OS/c1-9(2)8-18-13(19)5-6-17-12-7-10(15)3-4-11(12)14(16)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeySDQOKNMYDCHVCU-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.66
Rot. Bonds7

About 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide

3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide (PubChem CID 114903494) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
PubChem CID114903494
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H20BrN3OS/c1-9(2)8-18-13(19)5-6-17-12-7-10(15)3-4-11(12)14(16)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeySDQOKNMYDCHVCU-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-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
CID 114905562
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
CID 114002601
2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
CID 104500891
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide (CID 114903494) is 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCNc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
The InChIKey is SDQOKNMYDCHVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-9(2)8-18-13(19)5-6-17-12-7-10(15)3-4-11(12)14(16)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of 3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide?
3-(5-bromo-2-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-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 114903494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).