1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

C22H27BrN6S — CID 44820554

IUPAC1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C22H27BrN6S/c23-19-9-10-21(27-14-19)29(16-18-6-2-1-3-7-18)13-5-12-26-22(30)25-11-4-8-20-15-24-17-28-20/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13,16H2,(H,24,28)(H2,25,26,30)
InChIKeyJSFKWPGDWYVELH-UHFFFAOYSA-N
MW487.47 g/mol
LogP4.06
Rot. Bonds11

About 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (PubChem CID 44820554) has the molecular formula C22H27BrN6S and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
PubChem CID44820554
Molecular FormulaC22H27BrN6S
Molecular Weight487.47 g/mol
Exact Mass486.12
IUPAC Name1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C22H27BrN6S/c23-19-9-10-21(27-14-19)29(16-18-6-2-1-3-7-18)13-5-12-26-22(30)25-11-4-8-20-15-24-17-28-20/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13,16H2,(H,24,28)(H2,25,26,30)
InChIKeyJSFKWPGDWYVELH-UHFFFAOYSA-N
XLogP4.06
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The IUPAC name of 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (CID 44820554) is 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The canonical SMILES for 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1.
What is the InChIKey of 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The InChIKey is JSFKWPGDWYVELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6S/c23-19-9-10-21(27-14-19)29(16-18-6-2-1-3-7-18)13-5-12-26-22(30)25-11-4-8-20-15-24-17-28-20/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13,16H2,(H,24,28)(H2,25,26,30).
What are the key properties of 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea has a molecular weight of 487.47 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl-(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is sourced from PubChem (CID 44820554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).