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

C15H16BrN3OS — CID 3001769

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C15H16BrN3OS/c1-20-13-4-2-3-11(9-13)7-8-17-15(21)19-14-6-5-12(16)10-18-14/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,21)
InChIKeyYMICEBBJKAYACD-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.38
Rot. Bonds5

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

1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea (PubChem CID 3001769) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
PubChem CID3001769
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C15H16BrN3OS/c1-20-13-4-2-3-11(9-13)7-8-17-15(21)19-14-6-5-12(16)10-18-14/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,21)
InChIKeyYMICEBBJKAYACD-UHFFFAOYSA-N
XLogP3.38
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.38
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-(3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea (CID 3001769) is 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea is COc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
The InChIKey is YMICEBBJKAYACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-20-13-4-2-3-11(9-13)7-8-17-15(21)19-14-6-5-12(16)10-18-14/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,21).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea has a molecular weight of 366.28 g/mol, XLogP of 3.38, 5 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-(3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3001769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).