3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide

C21H24Br2Cl2N4S — CID 56851605

IUPAC3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
SMILESBr.Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C21H22Cl2N4S.2BrH/c22-19-9-8-17(11-20(19)23)13-26-21(25-12-16-5-2-1-3-6-16)28-10-4-7-18-14-24-15-27-18;;/h1-3,5-6,8-9,11,14-15H,4,7,10,12-13H2,(H,24,27)(H,25,26);2*1H
InChIKeyUKFQLUAZQNLWRG-UHFFFAOYSA-N
MW595.23 g/mol
LogP6.88
Rot. Bonds8

About 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide

3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide (PubChem CID 56851605) has the molecular formula C21H24Br2Cl2N4S and a molecular weight of 595.23 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
PubChem CID56851605
Molecular FormulaC21H24Br2Cl2N4S
Molecular Weight595.23 g/mol
Exact Mass591.95
IUPAC Name3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
SMILESBr.Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C21H22Cl2N4S.2BrH/c22-19-9-8-17(11-20(19)23)13-26-21(25-12-16-5-2-1-3-6-16)28-10-4-7-18-14-24-15-27-18;;/h1-3,5-6,8-9,11,14-15H,4,7,10,12-13H2,(H,24,27)(H,25,26);2*1H
InChIKeyUKFQLUAZQNLWRG-UHFFFAOYSA-N
XLogP6.88
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.23
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
CID 10426315
3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
CID 10085528
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14244921
2-(1H-imidazol-5-yl)ethyl N'-methyl-N-(2-phenylethyl)carbamimidothioate
CID 10062660
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
2-[[3-[[[dimethylamino-[2-(1H-imidazol-5-yl)ethylamino]methylidene]amino]methyl]phenyl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]-1,1-dimethylguanidine
CID 10793819
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
N-[(3,4-dichlorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 141124421
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbutan-1-amine
CID 10377137
1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
CID 10045474
3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide
CID 57397909

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide (CID 56851605) is 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide is Br.Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2cnc[nH]2)cc1Cl.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide?
The InChIKey is UKFQLUAZQNLWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4S.2BrH/c22-19-9-8-17(11-20(19)23)13-26-21(25-12-16-5-2-1-3-6-16)28-10-4-7-18-14-24-15-27-18;;/h1-3,5-6,8-9,11,14-15H,4,7,10,12-13H2,(H,24,27)(H,25,26);2*1H.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide?
3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide has a molecular weight of 595.23 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide is sourced from PubChem (CID 56851605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).