N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide

C12H18N2OS — CID 6975687

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide
SMILESS=C(N[C@H]1C[C@@H]2C=C[C@@H]1C2)N1CCOCC1
InChIInChI=1S/C12H18N2OS/c16-12(14-3-5-15-6-4-14)13-11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2,(H,13,16)/t9-,10-,11+/m1/s1
InChIKeyFURIJBKDJCMSHC-MXWKQRLJSA-N
MW238.36 g/mol
LogP1.16
Rot. Bonds1

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide (PubChem CID 6975687) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide
PubChem CID6975687
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide
SMILESS=C(N[C@H]1C[C@@H]2C=C[C@@H]1C2)N1CCOCC1
InChIInChI=1S/C12H18N2OS/c16-12(14-3-5-15-6-4-14)13-11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2,(H,13,16)/t9-,10-,11+/m1/s1
InChIKeyFURIJBKDJCMSHC-MXWKQRLJSA-N
XLogP1.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide (CID 6975687) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide is S=C(N[C@H]1C[C@@H]2C=C[C@@H]1C2)N1CCOCC1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide?
The InChIKey is FURIJBKDJCMSHC-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H18N2OS/c16-12(14-3-5-15-6-4-14)13-11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2,(H,13,16)/t9-,10-,11+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]morpholine-4-carbothioamide is sourced from PubChem (CID 6975687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).