S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide

C16H16BrClFN3OS2 — CID 142560569

IUPACS-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
SMILESBr.NC(=O)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFN3OS2.BrH/c17-13-7-12(5-6-14(13)18)21-15(19)23-8-10-3-1-2-4-11(10)9-24-16(20)22;/h1-7H,8-9H2,(H2,19,21)(H2,20,22);1H
InChIKeyAGJCEXHCWJGOAR-UHFFFAOYSA-N
MW464.81 g/mol
LogP5.25
Rot. Bonds5

About S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide

S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide (PubChem CID 142560569) has the molecular formula C16H16BrClFN3OS2 and a molecular weight of 464.81 g/mol. Its IUPAC name is S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide.

Molecular Properties

Compound NameS-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
PubChem CID142560569
Molecular FormulaC16H16BrClFN3OS2
Molecular Weight464.81 g/mol
Exact Mass462.96
IUPAC NameS-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
SMILESBr.NC(=O)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFN3OS2.BrH/c17-13-7-12(5-6-14(13)18)21-15(19)23-8-10-3-1-2-4-11(10)9-24-16(20)22;/h1-7H,8-9H2,(H2,19,21)(H2,20,22);1H
InChIKeyAGJCEXHCWJGOAR-UHFFFAOYSA-N
XLogP5.25
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
CID 159573340
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
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
[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-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
[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-[[2-(3-chloro-4-fluorophenoxy)phenyl]methylsulfanyl]acetamide
CID 66573934
[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide
CID 142560594
[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'-(3-methoxyphenyl)carbamimidothioate
CID 8776419

Frequently Asked Questions

What is the IUPAC name of S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide?
The IUPAC name of S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide (CID 142560569) is S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide.
What is the SMILES notation for S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide?
The canonical SMILES for S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide is Br.NC(=O)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide?
The InChIKey is AGJCEXHCWJGOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3OS2.BrH/c17-13-7-12(5-6-14(13)18)21-15(19)23-8-10-3-1-2-4-11(10)9-24-16(20)22;/h1-7H,8-9H2,(H2,19,21)(H2,20,22);1H.
What are the key properties of S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide?
S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide has a molecular weight of 464.81 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide is sourced from PubChem (CID 142560569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).