1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea

C12H17BrN4S — CID 3002122

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN4S/c13-10-3-4-11(15-9-10)16-12(18)14-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H2,14,15,16,18)
InChIKeyWSAWNSKJBYHZEP-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.23
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 3002122) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea
PubChem CID3002122
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN4S/c13-10-3-4-11(15-9-10)16-12(18)14-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H2,14,15,16,18)
InChIKeyWSAWNSKJBYHZEP-UHFFFAOYSA-N
XLogP2.23
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea (CID 3002122) is 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea is S=C(NCCN1CCCC1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is WSAWNSKJBYHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c13-10-3-4-11(15-9-10)16-12(18)14-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H2,14,15,16,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 329.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 3002122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).