3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea

C15H26N2O2S2 — CID 71903113

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
SMILESCCCN(C(=S)NC1CC2CCC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)
InChIKeyMZNHBZVYHIIWDT-UHFFFAOYSA-N
MW330.52 g/mol
LogP1.95
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea

3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea (PubChem CID 71903113) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
PubChem CID71903113
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
SMILESCCCN(C(=S)NC1CC2CCC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)
InChIKeyMZNHBZVYHIIWDT-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea (CID 71903113) is 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea is CCCN(C(=S)NC1CC2CCC1C2)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea?
The InChIKey is MZNHBZVYHIIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea?
3-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea has a molecular weight of 330.52 g/mol, XLogP of 1.95, 4 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]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea is sourced from PubChem (CID 71903113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).