1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea

C13H22N2OS — CID 2809380

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
SMILESCC(C)(CCO)NC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C13H22N2OS/c1-13(2,5-6-16)15-12(17)14-11-8-9-3-4-10(11)7-9/h3-4,9-11,16H,5-8H2,1-2H3,(H2,14,15,17)
InChIKeyBHQXQRWITRWDKM-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.58
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea (PubChem CID 2809380) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
PubChem CID2809380
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
SMILESCC(C)(CCO)NC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C13H22N2OS/c1-13(2,5-6-16)15-12(17)14-11-8-9-3-4-10(11)7-9/h3-4,9-11,16H,5-8H2,1-2H3,(H2,14,15,17)
InChIKeyBHQXQRWITRWDKM-UHFFFAOYSA-N
XLogP1.58
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
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 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea (CID 2809380) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea is CC(C)(CCO)NC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea?
The InChIKey is BHQXQRWITRWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,5-6-16)15-12(17)14-11-8-9-3-4-10(11)7-9/h3-4,9-11,16H,5-8H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea has a molecular weight of 254.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-hydroxy-2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 2809380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).