1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea

C18H15BrN6OS — CID 3003043

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C18H15BrN6OS/c19-12-5-6-15(22-11-12)23-18(27)21-8-10-25-13-3-1-7-20-16(13)24-9-2-4-14(24)17(25)26/h1-7,9,11H,8,10H2,(H2,21,22,23,27)
InChIKeyXRESPDQVPMSLGC-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.79
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea (PubChem CID 3003043) has the molecular formula C18H15BrN6OS and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea
PubChem CID3003043
Molecular FormulaC18H15BrN6OS
Molecular Weight443.33 g/mol
Exact Mass442.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C18H15BrN6OS/c19-12-5-6-15(22-11-12)23-18(27)21-8-10-25-13-3-1-7-20-16(13)24-9-2-4-14(24)17(25)26/h1-7,9,11H,8,10H2,(H2,21,22,23,27)
InChIKeyXRESPDQVPMSLGC-UHFFFAOYSA-N
XLogP2.79
TPSA76.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea (CID 3003043) is 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea is O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea?
The InChIKey is XRESPDQVPMSLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6OS/c19-12-5-6-15(22-11-12)23-18(27)21-8-10-25-13-3-1-7-20-16(13)24-9-2-4-14(24)17(25)26/h1-7,9,11H,8,10H2,(H2,21,22,23,27).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea has a molecular weight of 443.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)ethyl]thiourea is sourced from PubChem (CID 3003043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).