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

C15H21BrN6S — CID 44820544

IUPAC1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCNc1ccc(Br)cn1)NCCCc1cnc[nH]1
InChIInChI=1S/C15H21BrN6S/c16-12-4-5-14(21-9-12)18-7-2-8-20-15(23)19-6-1-3-13-10-17-11-22-13/h4-5,9-11H,1-3,6-8H2,(H,17,22)(H,18,21)(H2,19,20,23)
InChIKeyRFJRHSJTTWSUAM-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.47
Rot. Bonds9

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

1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (PubChem CID 44820544) has the molecular formula C15H21BrN6S and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
PubChem CID44820544
Molecular FormulaC15H21BrN6S
Molecular Weight397.35 g/mol
Exact Mass396.07
IUPAC Name1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCNc1ccc(Br)cn1)NCCCc1cnc[nH]1
InChIInChI=1S/C15H21BrN6S/c16-12-4-5-14(21-9-12)18-7-2-8-20-15(23)19-6-1-3-13-10-17-11-22-13/h4-5,9-11H,1-3,6-8H2,(H,17,22)(H,18,21)(H2,19,20,23)
InChIKeyRFJRHSJTTWSUAM-UHFFFAOYSA-N
XLogP2.47
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.47
H-Bond Donors ≤ 54
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-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (CID 44820544) is 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The canonical SMILES for 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is S=C(NCCCNc1ccc(Br)cn1)NCCCc1cnc[nH]1.
What is the InChIKey of 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The InChIKey is RFJRHSJTTWSUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6S/c16-12-4-5-14(21-9-12)18-7-2-8-20-15(23)19-6-1-3-13-10-17-11-22-13/h4-5,9-11H,1-3,6-8H2,(H,17,22)(H,18,21)(H2,19,20,23).
What are the key properties of 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea has a molecular weight of 397.35 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is sourced from PubChem (CID 44820544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).