1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea

C17H17BrN4OS — CID 3001141

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
SMILESCOc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Br)cn3)c2c1
InChIInChI=1S/C17H17BrN4OS/c1-23-13-3-4-15-14(8-13)11(9-20-15)6-7-19-17(24)22-16-5-2-12(18)10-21-16/h2-5,8-10,20H,6-7H2,1H3,(H2,19,21,22,24)
InChIKeyZEJLSIOKNOUHSH-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.86
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea (PubChem CID 3001141) has the molecular formula C17H17BrN4OS and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
PubChem CID3001141
Molecular FormulaC17H17BrN4OS
Molecular Weight405.32 g/mol
Exact Mass404.03
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
SMILESCOc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Br)cn3)c2c1
InChIInChI=1S/C17H17BrN4OS/c1-23-13-3-4-15-14(8-13)11(9-20-15)6-7-19-17(24)22-16-5-2-12(18)10-21-16/h2-5,8-10,20H,6-7H2,1H3,(H2,19,21,22,24)
InChIKeyZEJLSIOKNOUHSH-UHFFFAOYSA-N
XLogP3.86
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.86
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-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea (CID 3001141) is 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea is COc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Br)cn3)c2c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is ZEJLSIOKNOUHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS/c1-23-13-3-4-15-14(8-13)11(9-20-15)6-7-19-17(24)22-16-5-2-12(18)10-21-16/h2-5,8-10,20H,6-7H2,1H3,(H2,19,21,22,24).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 405.32 g/mol, XLogP of 3.86, 5 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-(5-methoxy-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 3001141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).