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

C8H12N2S — CID 6977727

IUPAC[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea
SMILESNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H12N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H3,9,10,11)/t5-,6-,7+/m0/s1
InChIKeyLBGARRDHDRSGJO-LYFYHCNISA-N
MW168.26 g/mol
LogP0.78
Rot. Bonds1

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

[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea (PubChem CID 6977727) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea.

Molecular Properties

Compound Name[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea
PubChem CID6977727
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea
SMILESNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H12N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H3,9,10,11)/t5-,6-,7+/m0/s1
InChIKeyLBGARRDHDRSGJO-LYFYHCNISA-N
XLogP0.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea 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 [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
The IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea (CID 6977727) is [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea.
What is the SMILES notation for [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
The canonical SMILES for [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea is NC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
The InChIKey is LBGARRDHDRSGJO-LYFYHCNISA-N. The full InChI is InChI=1S/C8H12N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H3,9,10,11)/t5-,6-,7+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea has a molecular weight of 168.26 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea is sourced from PubChem (CID 6977727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).