S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate

C18H19BrN2O2S — CID 110189519

IUPACS-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(NC(=O)SCC(C)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C18H19BrN2O2S/c1-12-4-3-5-16(10-12)21-18(23)24-11-13(2)17(22)20-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyTVXATIXCRYRYNX-UHFFFAOYSA-N
MW407.33 g/mol
LogP5.30
Rot. Bonds5

About S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate

S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate (PubChem CID 110189519) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate.

Molecular Properties

Compound NameS-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate
PubChem CID110189519
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameS-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(NC(=O)SCC(C)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C18H19BrN2O2S/c1-12-4-3-5-16(10-12)21-18(23)24-11-13(2)17(22)20-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyTVXATIXCRYRYNX-UHFFFAOYSA-N
XLogP5.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
CID 110189553
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
2-[(4-bromophenyl)sulfonylamino]-N-(3-methylphenyl)butanamide
CID 50740483
N-[2-(4-bromoanilino)-2-oxoethyl]-N'-(3-methylphenyl)oxamide
CID 3910644
(2R)-2-(3-bromoanilino)-N-(3-methylphenyl)propanamide
CID 2464663
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630
2-(2-hydroxyethylsulfanyl)-N-(3-methylphenyl)propanamide
CID 42912749
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
3-(4-bromoanilino)-N-(3-methylphenyl)propanamide
CID 109034162
(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7702289

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate?
The IUPAC name of S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate (CID 110189519) is S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate.
What is the SMILES notation for S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate?
The canonical SMILES for S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate is Cc1cccc(NC(=O)SCC(C)C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate?
The InChIKey is TVXATIXCRYRYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-4-3-5-16(10-12)21-18(23)24-11-13(2)17(22)20-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate?
S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate has a molecular weight of 407.33 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate is sourced from PubChem (CID 110189519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).