1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea

C13H23N3S — CID 3217763

IUPAC1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea
SMILESCCNC(=S)NC1CC2CCC(C1)N2C1CC1
InChIInChI=1S/C13H23N3S/c1-2-14-13(17)15-9-7-11-5-6-12(8-9)16(11)10-3-4-10/h9-12H,2-8H2,1H3,(H2,14,15,17)
InChIKeyZNIZERSOIFHEHP-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.63
Rot. Bonds3

About 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea

1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea (PubChem CID 3217763) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea
PubChem CID3217763
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea
SMILESCCNC(=S)NC1CC2CCC(C1)N2C1CC1
InChIInChI=1S/C13H23N3S/c1-2-14-13(17)15-9-7-11-5-6-12(8-9)16(11)10-3-4-10/h9-12H,2-8H2,1H3,(H2,14,15,17)
InChIKeyZNIZERSOIFHEHP-UHFFFAOYSA-N
XLogP1.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-dimethylcyclohexyl)-3-ethylthiourea
CID 115647000
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 17276884
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
8-cycloheptyl-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738438
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)thiourea
CID 115641119
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782

Frequently Asked Questions

What is the IUPAC name of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea?
The IUPAC name of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea (CID 3217763) is 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea?
The canonical SMILES for 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea is CCNC(=S)NC1CC2CCC(C1)N2C1CC1.
What is the InChIKey of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea?
The InChIKey is ZNIZERSOIFHEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-2-14-13(17)15-9-7-11-5-6-12(8-9)16(11)10-3-4-10/h9-12H,2-8H2,1H3,(H2,14,15,17).
What are the key properties of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea?
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea has a molecular weight of 253.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea is sourced from PubChem (CID 3217763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).