[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide

C18H19BrClFN2OS — CID 159573340

IUPAC[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
SMILESBr.CCC(=O)Cc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN2OS.BrH/c1-2-15(23)9-12-5-3-4-6-13(12)11-24-18(21)22-14-7-8-17(20)16(19)10-14;/h3-8,10H,2,9,11H2,1H3,(H2,21,22);1H
InChIKeyPGXHUZLSKAVLIM-UHFFFAOYSA-N
MW445.79 g/mol
LogP5.46
Rot. Bonds6

About [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide

[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide (PubChem CID 159573340) has the molecular formula C18H19BrClFN2OS and a molecular weight of 445.79 g/mol. Its IUPAC name is [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
PubChem CID159573340
Molecular FormulaC18H19BrClFN2OS
Molecular Weight445.79 g/mol
Exact Mass444.01
IUPAC Name[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
SMILESBr.CCC(=O)Cc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN2OS.BrH/c1-2-15(23)9-12-5-3-4-6-13(12)11-24-18(21)22-14-7-8-17(20)16(19)10-14;/h3-8,10H,2,9,11H2,1H3,(H2,21,22);1H
InChIKeyPGXHUZLSKAVLIM-UHFFFAOYSA-N
XLogP5.46
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.79
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
CID 142560569
1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide
CID 159399893
(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
CID 135729742
[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate
CID 167675387
2-chloro-N'-(3-chloro-4-fluorophenyl)ethanimidamide
CID 169369617
[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 159634984
(2,4-dichlorophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776469
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 167601838
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
2-[[2-(3-chloro-4-fluorophenoxy)phenyl]methylsulfanyl]acetamide
CID 66573934

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide?
The IUPAC name of [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide (CID 159573340) is [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide.
What is the SMILES notation for [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide?
The canonical SMILES for [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide is Br.CCC(=O)Cc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide?
The InChIKey is PGXHUZLSKAVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2OS.BrH/c1-2-15(23)9-12-5-3-4-6-13(12)11-24-18(21)22-14-7-8-17(20)16(19)10-14;/h3-8,10H,2,9,11H2,1H3,(H2,21,22);1H.
What are the key properties of [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide?
[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide has a molecular weight of 445.79 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide is sourced from PubChem (CID 159573340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).