1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid

C7H13N5S — CID 53471244

IUPAC1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
SMILESC1N2CN3CN1CN(C2)C3.N#CS
InChIInChI=1S/C6H12N4.CHNS/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3/h1-6H2;3H
InChIKeyKVQREULTCKEKCG-UHFFFAOYSA-N
MW199.28 g/mol
LogP-0.62
Rot. Bonds

About 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid

1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid (PubChem CID 53471244) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid.

Molecular Properties

Compound Name1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
PubChem CID53471244
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
SMILESC1N2CN3CN1CN(C2)C3.N#CS
InChIInChI=1S/C6H12N4.CHNS/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3/h1-6H2;3H
InChIKeyKVQREULTCKEKCG-UHFFFAOYSA-N
XLogP-0.62
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
The IUPAC name of 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid (CID 53471244) is 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid.
What is the SMILES notation for 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
The canonical SMILES for 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid is C1N2CN3CN1CN(C2)C3.N#CS.
What is the InChIKey of 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
The InChIKey is KVQREULTCKEKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.CHNS/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3/h1-6H2;3H.
What are the key properties of 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid has a molecular weight of 199.28 g/mol, XLogP of -0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid is sourced from PubChem (CID 53471244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).