1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea

C18H27N3S — CID 3217783

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea
SMILESCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C18H27N3S/c1-2-10-19-18(22)20-15-11-16-8-9-17(12-15)21(16)13-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3,(H2,19,20,22)
InChIKeyXTBSJEMNSRKZOS-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.06
Rot. Bonds5

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea (PubChem CID 3217783) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea
PubChem CID3217783
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea
SMILESCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C18H27N3S/c1-2-10-19-18(22)20-15-11-16-8-9-17(12-15)21(16)13-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3,(H2,19,20,22)
InChIKeyXTBSJEMNSRKZOS-UHFFFAOYSA-N
XLogP3.06
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea with MolForge

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Related Compounds

5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
4-benzyl-N-(propan-2-yl)piperidine-1-carbothioamide
CID 715267
1-Benzyl-5-phenethyl-1,3,5-triazinane-2-thione
CID 751710
5-Benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione
CID 3546588
1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
CID 2788079
1-Benzyl-5-ethyl-1,3,5-triazinane-2-thione
CID 751669
1-Ethyl-3-(9-phenethyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea
CID 24747031
N-benzyl-4-cyclohexylpiperazine-1-carbothioamide
CID 1245477
1-Cyclohexyl-3-(4-methylbenzyl)thiourea
CID 4646958

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea (CID 3217783) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea is CCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea?
The InChIKey is XTBSJEMNSRKZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-2-10-19-18(22)20-15-11-16-8-9-17(12-15)21(16)13-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3,(H2,19,20,22).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea has a molecular weight of 317.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-propylthiourea is sourced from PubChem (CID 3217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).