(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea

C9H7N7OS — CID 29022051

IUPAC(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea
SMILESNC(=S)Nn1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C9H7N7OS/c10-8(18)14-15-2-1-6-5(7(15)17)3-11-9-12-4-13-16(6)9/h1-4H,(H3,10,14,18)
InChIKeyDXCLWGUZJGRTDR-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.77
Rot. Bonds1

About (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea

(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea (PubChem CID 29022051) has the molecular formula C9H7N7OS and a molecular weight of 261.27 g/mol. Its IUPAC name is (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea.

Molecular Properties

Compound Name(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea
PubChem CID29022051
Molecular FormulaC9H7N7OS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea
SMILESNC(=S)Nn1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C9H7N7OS/c10-8(18)14-15-2-1-6-5(7(15)17)3-11-9-12-4-13-16(6)9/h1-4H,(H3,10,14,18)
InChIKeyDXCLWGUZJGRTDR-UHFFFAOYSA-N
XLogP-0.77
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea?
The IUPAC name of (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea (CID 29022051) is (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea.
What is the SMILES notation for (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea?
The canonical SMILES for (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea is NC(=S)Nn1ccc2c(cnc3ncnn32)c1=O.
What is the InChIKey of (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea?
The InChIKey is DXCLWGUZJGRTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7OS/c10-8(18)14-15-2-1-6-5(7(15)17)3-11-9-12-4-13-16(6)9/h1-4H,(H3,10,14,18).
What are the key properties of (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea?
(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea has a molecular weight of 261.27 g/mol, XLogP of -0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)thiourea is sourced from PubChem (CID 29022051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).