3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide

C15H21Br2IN4S — CID 24978528

IUPAC3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide
SMILESBr.Br.N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H19IN4S.2BrH/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14;;/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20);2*1H
InChIKeyBOSOGNBLIWPCMS-UHFFFAOYSA-N
MW576.14 g/mol
LogP4.39
Rot. Bonds7

About 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide

3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide (PubChem CID 24978528) has the molecular formula C15H21Br2IN4S and a molecular weight of 576.14 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide
PubChem CID24978528
Molecular FormulaC15H21Br2IN4S
Molecular Weight576.14 g/mol
Exact Mass573.89
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide
SMILESBr.Br.N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H19IN4S.2BrH/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14;;/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20);2*1H
InChIKeyBOSOGNBLIWPCMS-UHFFFAOYSA-N
XLogP4.39
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.14
LogP ≤ 54.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide (CID 24978528) is 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide is Br.Br.N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide?
The InChIKey is BOSOGNBLIWPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4S.2BrH/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14;;/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20);2*1H.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide?
3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide has a molecular weight of 576.14 g/mol, XLogP of 4.39, 7 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'-[2-(4-iodophenyl)ethyl]carbamimidothioate;dihydrobromide is sourced from PubChem (CID 24978528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).