1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea

C10H18N2S — CID 3150984

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea
SMILESCCNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C10H18N2S/c1-2-11-10(13)12-9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H2,11,12,13)
InChIKeyDCOVYUKVQPNBEK-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.66
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea (PubChem CID 3150984) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea
PubChem CID3150984
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea
SMILESCCNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C10H18N2S/c1-2-11-10(13)12-9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H2,11,12,13)
InChIKeyDCOVYUKVQPNBEK-UHFFFAOYSA-N
XLogP1.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea (CID 3150984) is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea is CCNC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea?
The InChIKey is DCOVYUKVQPNBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-2-11-10(13)12-9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H2,11,12,13).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-ethylthiourea has a molecular weight of 198.33 g/mol, XLogP of 1.66, 2 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-ethylthiourea is sourced from PubChem (CID 3150984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).