3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide

C18H26BrClN4S — CID 57397906

IUPAC3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.CCCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C18H25ClN4S.BrH/c1-2-3-10-21-18(22-12-15-6-8-16(19)9-7-15)24-11-4-5-17-13-20-14-23-17;/h6-9,13-14H,2-5,10-12H2,1H3,(H,20,23)(H,21,22);1H
InChIKeyHCTKLLASRSKXAV-UHFFFAOYSA-N
MW445.86 g/mol
LogP5.25
Rot. Bonds9

About 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide

3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide (PubChem CID 57397906) has the molecular formula C18H26BrClN4S and a molecular weight of 445.86 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide
PubChem CID57397906
Molecular FormulaC18H26BrClN4S
Molecular Weight445.86 g/mol
Exact Mass444.08
IUPAC Name3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.CCCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C18H25ClN4S.BrH/c1-2-3-10-21-18(22-12-15-6-8-16(19)9-7-15)24-11-4-5-17-13-20-14-23-17;/h6-9,13-14H,2-5,10-12H2,1H3,(H,20,23)(H,21,22);1H
InChIKeyHCTKLLASRSKXAV-UHFFFAOYSA-N
XLogP5.25
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 55.25
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'}

Analyze 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide (CID 57397906) is 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide is Br.CCCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide?
The InChIKey is HCTKLLASRSKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4S.BrH/c1-2-3-10-21-18(22-12-15-6-8-16(19)9-7-15)24-11-4-5-17-13-20-14-23-17;/h6-9,13-14H,2-5,10-12H2,1H3,(H,20,23)(H,21,22);1H.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide?
3-(1H-imidazol-5-yl)propyl N-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide has a molecular weight of 445.86 g/mol, XLogP of 5.25, 9 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-butyl-N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrobromide is sourced from PubChem (CID 57397906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).