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

C24H29BrN6S — CID 10815650

IUPAC1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea
SMILESS=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C24H29BrN6S/c25-21-11-9-20(10-12-21)19-31(23-8-2-4-14-28-23)18-6-17-30-24(32)29-16-5-15-27-22-7-1-3-13-26-22/h1-4,7-14H,5-6,15-19H2,(H,26,27)(H2,29,30,32)
InChIKeyLPFGEJGDBQHPNH-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.60
Rot. Bonds12

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

1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea (PubChem CID 10815650) has the molecular formula C24H29BrN6S and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea
PubChem CID10815650
Molecular FormulaC24H29BrN6S
Molecular Weight513.51 g/mol
Exact Mass512.14
IUPAC Name1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea
SMILESS=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C24H29BrN6S/c25-21-11-9-20(10-12-21)19-31(23-8-2-4-14-28-23)18-6-17-30-24(32)29-16-5-15-27-22-7-1-3-13-26-22/h1-4,7-14H,5-6,15-19H2,(H,26,27)(H2,29,30,32)
InChIKeyLPFGEJGDBQHPNH-UHFFFAOYSA-N
XLogP4.60
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.60
H-Bond Donors ≤ 53
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-(pyridin-2-ylamino)propyl]thiourea?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea (CID 10815650) is 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea is S=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea?
The InChIKey is LPFGEJGDBQHPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6S/c25-21-11-9-20(10-12-21)19-31(23-8-2-4-14-28-23)18-6-17-30-24(32)29-16-5-15-27-22-7-1-3-13-26-22/h1-4,7-14H,5-6,15-19H2,(H,26,27)(H2,29,30,32).
What are the key properties of 1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea?
1-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(pyridin-2-ylamino)propyl]thiourea has a molecular weight of 513.51 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 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-(pyridin-2-ylamino)propyl]thiourea is sourced from PubChem (CID 10815650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).