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

C14H18Br2N4S — CID 54587688

IUPAC3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.N/C(=N/Cc1ccc(Br)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C14H17BrN4S.BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);1H
InChIKeyJAHWQKIRAGACAI-UHFFFAOYSA-N
MW434.20 g/mol
LogP3.93
Rot. Bonds6

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

3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide (PubChem CID 54587688) has the molecular formula C14H18Br2N4S and a molecular weight of 434.20 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide
PubChem CID54587688
Molecular FormulaC14H18Br2N4S
Molecular Weight434.20 g/mol
Exact Mass431.96
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.N/C(=N/Cc1ccc(Br)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C14H17BrN4S.BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);1H
InChIKeyJAHWQKIRAGACAI-UHFFFAOYSA-N
XLogP3.93
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.20
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide (CID 54587688) is 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide is Br.N/C(=N/Cc1ccc(Br)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide?
The InChIKey is JAHWQKIRAGACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S.BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);1H.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide?
3-(1H-imidazol-5-yl)propyl N'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide has a molecular weight of 434.20 g/mol, XLogP of 3.93, 6 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'-[(4-bromophenyl)methyl]carbamimidothioate;hydrobromide is sourced from PubChem (CID 54587688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).