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

C14H18BrN3S — CID 3002105

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H18BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19)
InChIKeyDMUWBIHBABUYBI-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.02
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 3002105) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID3002105
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H18BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19)
InChIKeyDMUWBIHBABUYBI-UHFFFAOYSA-N
XLogP4.02
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 3002105) is 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is S=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is DMUWBIHBABUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 340.29 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 3002105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).