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

C9H14N2S — CID 5191152

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea
SMILESCNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C9H14N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H2,10,11,12)
InChIKeyCGJGTMBIEDIONI-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.04
Rot. Bonds1

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea (PubChem CID 5191152) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea
PubChem CID5191152
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea
SMILESCNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C9H14N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H2,10,11,12)
InChIKeyCGJGTMBIEDIONI-UHFFFAOYSA-N
XLogP1.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.04
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 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea 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-(5-Bicyclo[2.2.1]hept-2-enyl)-3-cyclohexylthiourea
CID 2809369
n-Bicyclo(2.2.1)hept-5-en-2-ylthiourea
CID 2804157
N'-bicyclo[2.2.1]hept-5-en-2-yl-N,N-di(2-cyanoethyl)thiourea
CID 2803484
N'-bicyclo[2.2.1]hept-5-en-2-yl-N,N-dipropylthiourea
CID 2809375
N-bicyclo[2.2.1]hept-5-en-2-yl-N'-(1,1-dimethyl-2-propynyl)thiourea
CID 2809367
N1-bicyclo[2.2.1]hept-5-en-2-ylhydrazine-1-carbothioamide
CID 2740681
1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 2809378
(3E)-1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylaminomethylidene)thiourea
CID 9583502
1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea
CID 2809365
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
CID 4233369
N-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpiperidine-1-carbothioamide
CID 134103650
7-Bicyclo[2.2.1]hept-1-enylthiourea
CID 20331618

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea (CID 5191152) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea is CNC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea?
The InChIKey is CGJGTMBIEDIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H2,10,11,12).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea has a molecular weight of 182.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-methylthiourea is sourced from PubChem (CID 5191152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).