1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea

C12H17BrN4OS — CID 3001930

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN4OS/c13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17/h1-2,9H,3-8H2,(H2,14,15,16,19)
InChIKeyRDIVLNHYWPZVCL-UHFFFAOYSA-N
MW345.27 g/mol
LogP1.46
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3001930) has the molecular formula C12H17BrN4OS and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID3001930
Molecular FormulaC12H17BrN4OS
Molecular Weight345.27 g/mol
Exact Mass344.03
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN4OS/c13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17/h1-2,9H,3-8H2,(H2,14,15,16,19)
InChIKeyRDIVLNHYWPZVCL-UHFFFAOYSA-N
XLogP1.46
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 3001930) is 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is RDIVLNHYWPZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4OS/c13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17/h1-2,9H,3-8H2,(H2,14,15,16,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 345.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3001930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).