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

C16H16BrN3O2S — CID 3003672

IUPAC1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea
SMILESCOc1cccc(C(=O)CCNC(=S)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C16H16BrN3O2S/c1-22-13-4-2-3-11(9-13)14(21)7-8-18-16(23)20-15-6-5-12(17)10-19-15/h2-6,9-10H,7-8H2,1H3,(H2,18,19,20,23)
InChIKeyKGSGQUHHARGKHU-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.41
Rot. Bonds6

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

1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea (PubChem CID 3003672) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea
PubChem CID3003672
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea
SMILESCOc1cccc(C(=O)CCNC(=S)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C16H16BrN3O2S/c1-22-13-4-2-3-11(9-13)14(21)7-8-18-16(23)20-15-6-5-12(17)10-19-15/h2-6,9-10H,7-8H2,1H3,(H2,18,19,20,23)
InChIKeyKGSGQUHHARGKHU-UHFFFAOYSA-N
XLogP3.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea (CID 3003672) is 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea is COc1cccc(C(=O)CCNC(=S)Nc2ccc(Br)cn2)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea?
The InChIKey is KGSGQUHHARGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-22-13-4-2-3-11(9-13)14(21)7-8-18-16(23)20-15-6-5-12(17)10-19-15/h2-6,9-10H,7-8H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea has a molecular weight of 394.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[3-(3-methoxyphenyl)-3-oxopropyl]thiourea is sourced from PubChem (CID 3003672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).