(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium

C8H14N3S+ — CID 59046274

IUPAC(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium
SMILES[NH3+]NC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C8H13N3S/c9-11-8(12)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4,9H2,(H2,10,11,12)/p+1
InChIKeyRSNPMWAHSFCPGD-UHFFFAOYSA-O
MW184.29 g/mol
LogP-0.43
Rot. Bonds1

About (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium

(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium (PubChem CID 59046274) has the molecular formula C8H14N3S+ and a molecular weight of 184.29 g/mol. Its IUPAC name is (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium
PubChem CID59046274
Molecular FormulaC8H14N3S+
Molecular Weight184.29 g/mol
Exact Mass184.09
IUPAC Name(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium
SMILES[NH3+]NC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C8H13N3S/c9-11-8(12)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4,9H2,(H2,10,11,12)/p+1
InChIKeyRSNPMWAHSFCPGD-UHFFFAOYSA-O
XLogP-0.43
TPSA51.70 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium?
The IUPAC name of (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium (CID 59046274) is (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium.
What is the SMILES notation for (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium?
The canonical SMILES for (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium is [NH3+]NC(=S)NC1CC2C=CC1C2.
What is the InChIKey of (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium?
The InChIKey is RSNPMWAHSFCPGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3S/c9-11-8(12)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4,9H2,(H2,10,11,12)/p+1.
What are the key properties of (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium?
(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium has a molecular weight of 184.29 g/mol, XLogP of -0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)azanium is sourced from PubChem (CID 59046274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).