12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine

C8H10N5PS — CID 137232690

IUPAC12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
SMILESNc1nc2c(s1)CCNc1nn(P)cc1-2
InChIInChI=1S/C8H10N5PS/c9-8-11-6-4-3-13(14)12-7(4)10-2-1-5(6)15-8/h3H,1-2,14H2,(H2,9,11)(H,10,12)
InChIKeyBSJIQODPDBTNFH-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.20
Rot. Bonds

About 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine

12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine (PubChem CID 137232690) has the molecular formula C8H10N5PS and a molecular weight of 239.24 g/mol. Its IUPAC name is 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine.

Molecular Properties

Compound Name12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
PubChem CID137232690
Molecular FormulaC8H10N5PS
Molecular Weight239.24 g/mol
Exact Mass239.04
IUPAC Name12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
SMILESNc1nc2c(s1)CCNc1nn(P)cc1-2
InChIInChI=1S/C8H10N5PS/c9-8-11-6-4-3-13(14)12-7(4)10-2-1-5(6)15-8/h3H,1-2,14H2,(H2,9,11)(H,10,12)
InChIKeyBSJIQODPDBTNFH-UHFFFAOYSA-N
XLogP1.20
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
The IUPAC name of 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine (CID 137232690) is 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine.
What is the SMILES notation for 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
The canonical SMILES for 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine is Nc1nc2c(s1)CCNc1nn(P)cc1-2.
What is the InChIKey of 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
The InChIKey is BSJIQODPDBTNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N5PS/c9-8-11-6-4-3-13(14)12-7(4)10-2-1-5(6)15-8/h3H,1-2,14H2,(H2,9,11)(H,10,12).
What are the key properties of 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine has a molecular weight of 239.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phosphanyl-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine is sourced from PubChem (CID 137232690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).