1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea

C24H30BrN5S — CID 10601454

IUPAC1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea
SMILESNCCCCNC(=S)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1
InChIInChI=1S/C24H30BrN5S/c25-21-11-12-23(29-17-21)30(16-6-15-28-24(31)27-14-4-3-13-26)18-20-9-5-8-19-7-1-2-10-22(19)20/h1-2,5,7-12,17H,3-4,6,13-16,18,26H2,(H2,27,28,31)
InChIKeyHJWNVFPJIBHYNM-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.60
Rot. Bonds11

About 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea

1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea (PubChem CID 10601454) has the molecular formula C24H30BrN5S and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea
PubChem CID10601454
Molecular FormulaC24H30BrN5S
Molecular Weight500.51 g/mol
Exact Mass499.14
IUPAC Name1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea
SMILESNCCCCNC(=S)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1
InChIInChI=1S/C24H30BrN5S/c25-21-11-12-23(29-17-21)30(16-6-15-28-24(31)27-14-4-3-13-26)18-20-9-5-8-19-7-1-2-10-22(19)20/h1-2,5,7-12,17H,3-4,6,13-16,18,26H2,(H2,27,28,31)
InChIKeyHJWNVFPJIBHYNM-UHFFFAOYSA-N
XLogP4.60
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.60
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-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea?
The IUPAC name of 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea (CID 10601454) is 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea.
What is the SMILES notation for 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea?
The canonical SMILES for 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea is NCCCCNC(=S)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1.
What is the InChIKey of 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea?
The InChIKey is HJWNVFPJIBHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5S/c25-21-11-12-23(29-17-21)30(16-6-15-28-24(31)27-14-4-3-13-26)18-20-9-5-8-19-7-1-2-10-22(19)20/h1-2,5,7-12,17H,3-4,6,13-16,18,26H2,(H2,27,28,31).
What are the key properties of 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea?
1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea has a molecular weight of 500.51 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]thiourea is sourced from PubChem (CID 10601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).