1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea

C14H21BrN4S — CID 3002935

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea
SMILESCC1CCCCN1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C14H21BrN4S/c1-11-4-2-3-8-19(11)9-7-16-14(20)18-13-6-5-12(15)10-17-13/h5-6,10-11H,2-4,7-9H2,1H3,(H2,16,17,18,20)
InChIKeyGWUVHIUBCDIUAA-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.00
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea (PubChem CID 3002935) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea
PubChem CID3002935
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea
SMILESCC1CCCCN1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C14H21BrN4S/c1-11-4-2-3-8-19(11)9-7-16-14(20)18-13-6-5-12(15)10-17-13/h5-6,10-11H,2-4,7-9H2,1H3,(H2,16,17,18,20)
InChIKeyGWUVHIUBCDIUAA-UHFFFAOYSA-N
XLogP3.00
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.00
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-(2-methylpiperidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea (CID 3002935) is 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea is CC1CCCCN1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea?
The InChIKey is GWUVHIUBCDIUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-11-4-2-3-8-19(11)9-7-16-14(20)18-13-6-5-12(15)10-17-13/h5-6,10-11H,2-4,7-9H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea has a molecular weight of 357.32 g/mol, XLogP of 3.00, 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-(2-methylpiperidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 3002935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).