1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid

C15H24N2S2 — CID 87473159

IUPAC1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid
SMILESS=C(S)N(NC12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C15H24N2S2/c18-13(19)17(15-7-3-12(10-15)4-8-15)16-14-5-1-11(9-14)2-6-14/h11-12,16H,1-10H2,(H,18,19)
InChIKeyGKPDMZBDIRPIHV-UHFFFAOYSA-N
MW296.51 g/mol
LogP3.67
Rot. Bonds3

About 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid

1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid (PubChem CID 87473159) has the molecular formula C15H24N2S2 and a molecular weight of 296.51 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid
PubChem CID87473159
Molecular FormulaC15H24N2S2
Molecular Weight296.51 g/mol
Exact Mass296.14
IUPAC Name1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid
SMILESS=C(S)N(NC12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C15H24N2S2/c18-13(19)17(15-7-3-12(10-15)4-8-15)16-14-5-1-11(9-14)2-6-14/h11-12,16H,1-10H2,(H,18,19)
InChIKeyGKPDMZBDIRPIHV-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid (CID 87473159) is 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid is S=C(S)N(NC12CCC(CC1)C2)C12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid?
The InChIKey is GKPDMZBDIRPIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S2/c18-13(19)17(15-7-3-12(10-15)4-8-15)16-14-5-1-11(9-14)2-6-14/h11-12,16H,1-10H2,(H,18,19).
What are the key properties of 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid?
1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid has a molecular weight of 296.51 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid is sourced from PubChem (CID 87473159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).