1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

C14H14BrN3OS — CID 3002300

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
SMILESOc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H14BrN3OS/c15-11-3-6-13(17-9-11)18-14(20)16-8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2,(H2,16,17,18,20)
InChIKeyUAUYJJLEWDLTLK-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.08
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea (PubChem CID 3002300) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
PubChem CID3002300
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
SMILESOc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H14BrN3OS/c15-11-3-6-13(17-9-11)18-14(20)16-8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2,(H2,16,17,18,20)
InChIKeyUAUYJJLEWDLTLK-UHFFFAOYSA-N
XLogP3.08
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.08
H-Bond Donors ≤ 53
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-(4-hydroxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea (CID 3002300) is 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea is Oc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The InChIKey is UAUYJJLEWDLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-11-3-6-13(17-9-11)18-14(20)16-8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2,(H2,16,17,18,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea has a molecular weight of 352.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3002300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).