1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea

C14H20N4S — CID 11594284

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)N[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20N4S/c19-14(16-4-1-6-18-7-5-15-10-18)17-13-9-11-2-3-12(13)8-11/h2-3,5,7,10-13H,1,4,6,8-9H2,(H2,16,17,19)/t11-,12+,13-/m1/s1
InChIKeyYRTUVRXYHYOAEP-FRRDWIJNSA-N
MW276.41 g/mol
LogP1.70
Rot. Bonds5

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 11594284) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID11594284
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)N[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20N4S/c19-14(16-4-1-6-18-7-5-15-10-18)17-13-9-11-2-3-12(13)8-11/h2-3,5,7,10-13H,1,4,6,8-9H2,(H2,16,17,19)/t11-,12+,13-/m1/s1
InChIKeyYRTUVRXYHYOAEP-FRRDWIJNSA-N
XLogP1.70
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43773819
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
1-cyclohexyl-3-(2-imidazol-1-ylethyl)thiourea
CID 115570774
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 97084842
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 40519952
3-imidazol-1-ylpropylurea
CID 22179621
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 11594284) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCn1ccnc1)N[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is YRTUVRXYHYOAEP-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H20N4S/c19-14(16-4-1-6-18-7-5-15-10-18)17-13-9-11-2-3-12(13)8-11/h2-3,5,7,10-13H,1,4,6,8-9H2,(H2,16,17,19)/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 276.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 11594284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).