1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea

C10H17N3OS — CID 2809381

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea
SMILESOCCNNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15)
InChIKeyHLHXZGHFVLSDFM-UHFFFAOYSA-N
MW227.33 g/mol
LogP-0.09
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea (PubChem CID 2809381) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea
PubChem CID2809381
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea
SMILESOCCNNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15)
InChIKeyHLHXZGHFVLSDFM-UHFFFAOYSA-N
XLogP-0.09
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
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': '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 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea (CID 2809381) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea is OCCNNC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea?
The InChIKey is HLHXZGHFVLSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea has a molecular weight of 227.33 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-hydroxyethylamino)thiourea is sourced from PubChem (CID 2809381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).