1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C16H26N2S — CID 4016328

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)NC1CC2CCC1C2
InChIInChI=1S/C16H26N2S/c19-16(17-9-8-12-4-2-1-3-5-12)18-15-11-13-6-7-14(15)10-13/h4,13-15H,1-3,5-11H2,(H2,17,18,19)
InChIKeyYAYHICSFBCRGRJ-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.53
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 4016328) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID4016328
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)NC1CC2CCC1C2
InChIInChI=1S/C16H26N2S/c19-16(17-9-8-12-4-2-1-3-5-12)18-15-11-13-6-7-14(15)10-13/h4,13-15H,1-3,5-11H2,(H2,17,18,19)
InChIKeyYAYHICSFBCRGRJ-UHFFFAOYSA-N
XLogP3.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 4016328) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is S=C(NCCC1=CCCCC1)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is YAYHICSFBCRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c19-16(17-9-8-12-4-2-1-3-5-12)18-15-11-13-6-7-14(15)10-13/h4,13-15H,1-3,5-11H2,(H2,17,18,19).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 278.46 g/mol, XLogP of 3.53, 4 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]heptanyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 4016328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).