1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea

C22H27BrN6S — CID 10528970

IUPAC1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIInChI=1S/C22H27BrN6S/c23-20-8-6-19(7-9-20)17-29(21-5-1-2-10-25-21)15-4-12-27-22(30)26-11-3-14-28-16-13-24-18-28/h1-2,5-10,13,16,18H,3-4,11-12,14-15,17H2,(H2,26,27,30)
InChIKeyXDXITHMQDDABKG-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.99
Rot. Bonds11

About 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea

1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 10528970) has the molecular formula C22H27BrN6S and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID10528970
Molecular FormulaC22H27BrN6S
Molecular Weight487.47 g/mol
Exact Mass486.12
IUPAC Name1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIInChI=1S/C22H27BrN6S/c23-20-8-6-19(7-9-20)17-29(21-5-1-2-10-25-21)15-4-12-27-22(30)26-11-3-14-28-16-13-24-18-28/h1-2,5-10,13,16,18H,3-4,11-12,14-15,17H2,(H2,26,27,30)
InChIKeyXDXITHMQDDABKG-UHFFFAOYSA-N
XLogP3.99
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 10528970) is 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is XDXITHMQDDABKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6S/c23-20-8-6-19(7-9-20)17-29(21-5-1-2-10-25-21)15-4-12-27-22(30)26-11-3-14-28-16-13-24-18-28/h1-2,5-10,13,16,18H,3-4,11-12,14-15,17H2,(H2,26,27,30).
What are the key properties of 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 487.47 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 10528970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).