3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea

C14H18N4S — CID 2803484

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea
SMILESN#CCCN(CCC#N)C(=S)NC1CC2C=CC1C2
InChIInChI=1S/C14H18N4S/c15-5-1-7-18(8-2-6-16)14(19)17-13-10-11-3-4-12(13)9-11/h3-4,11-13H,1-2,7-10H2,(H,17,19)
InChIKeyQUUQWFYYQPVXQT-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.95
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea (PubChem CID 2803484) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea
PubChem CID2803484
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea
SMILESN#CCCN(CCC#N)C(=S)NC1CC2C=CC1C2
InChIInChI=1S/C14H18N4S/c15-5-1-7-18(8-2-6-16)14(19)17-13-10-11-3-4-12(13)9-11/h3-4,11-13H,1-2,7-10H2,(H,17,19)
InChIKeyQUUQWFYYQPVXQT-UHFFFAOYSA-N
XLogP1.95
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea (CID 2803484) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea is N#CCCN(CCC#N)C(=S)NC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea?
The InChIKey is QUUQWFYYQPVXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c15-5-1-7-18(8-2-6-16)14(19)17-13-10-11-3-4-12(13)9-11/h3-4,11-13H,1-2,7-10H2,(H,17,19).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea has a molecular weight of 274.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-bis(2-cyanoethyl)thiourea is sourced from PubChem (CID 2803484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).