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

C14H18BrN3OS — CID 57189983

IUPAC3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cn1)N(S)CCC1=CCCCC1
InChIInChI=1S/C14H18BrN3OS/c15-12-6-7-13(16-10-12)17-14(19)18(20)9-8-11-4-2-1-3-5-11/h4,6-7,10,20H,1-3,5,8-9H2,(H,16,17,19)
InChIKeyTXVFAOBPTJSCBK-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.41
Rot. Bonds4

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

3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea (PubChem CID 57189983) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea
PubChem CID57189983
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cn1)N(S)CCC1=CCCCC1
InChIInChI=1S/C14H18BrN3OS/c15-12-6-7-13(16-10-12)17-14(19)18(20)9-8-11-4-2-1-3-5-11/h4,6-7,10,20H,1-3,5,8-9H2,(H,16,17,19)
InChIKeyTXVFAOBPTJSCBK-UHFFFAOYSA-N
XLogP4.41
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea (CID 57189983) is 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea is O=C(Nc1ccc(Br)cn1)N(S)CCC1=CCCCC1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea?
The InChIKey is TXVFAOBPTJSCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c15-12-6-7-13(16-10-12)17-14(19)18(20)9-8-11-4-2-1-3-5-11/h4,6-7,10,20H,1-3,5,8-9H2,(H,16,17,19).
What are the key properties of 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea?
3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea has a molecular weight of 356.29 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1-[2-(cyclohexen-1-yl)ethyl]-1-sulfanylurea is sourced from PubChem (CID 57189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).