1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea

C16H16BrN3S — CID 22923255

IUPAC1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea
SMILESC=Cc1ccccc1CCNC(=S)Nc1ncccc1Br
InChIInChI=1S/C16H16BrN3S/c1-2-12-6-3-4-7-13(12)9-11-19-16(21)20-15-14(17)8-5-10-18-15/h2-8,10H,1,9,11H2,(H2,18,19,20,21)
InChIKeyRIMCEBLYNQBCBP-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.02
Rot. Bonds5

About 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea

1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea (PubChem CID 22923255) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea
PubChem CID22923255
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea
SMILESC=Cc1ccccc1CCNC(=S)Nc1ncccc1Br
InChIInChI=1S/C16H16BrN3S/c1-2-12-6-3-4-7-13(12)9-11-19-16(21)20-15-14(17)8-5-10-18-15/h2-8,10H,1,9,11H2,(H2,18,19,20,21)
InChIKeyRIMCEBLYNQBCBP-UHFFFAOYSA-N
XLogP4.02
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea (CID 22923255) is 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea is C=Cc1ccccc1CCNC(=S)Nc1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea?
The InChIKey is RIMCEBLYNQBCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-2-12-6-3-4-7-13(12)9-11-19-16(21)20-15-14(17)8-5-10-18-15/h2-8,10H,1,9,11H2,(H2,18,19,20,21).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea has a molecular weight of 362.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea is sourced from PubChem (CID 22923255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).