1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea

C19H29N3S — CID 3217771

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H29N3S/c1-14(2)12-20-19(23)21-16-10-17-8-9-18(11-16)22(17)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,20,21,23)
InChIKeyIYUMUAYXHKXLTB-UHFFFAOYSA-N
MW331.53 g/mol
LogP3.30
Rot. Bonds5

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea (PubChem CID 3217771) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea
PubChem CID3217771
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H29N3S/c1-14(2)12-20-19(23)21-16-10-17-8-9-18(11-16)22(17)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,20,21,23)
InChIKeyIYUMUAYXHKXLTB-UHFFFAOYSA-N
XLogP3.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea (CID 3217771) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea?
The InChIKey is IYUMUAYXHKXLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3S/c1-14(2)12-20-19(23)21-16-10-17-8-9-18(11-16)22(17)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)thiourea has a molecular weight of 331.53 g/mol, XLogP of 3.30, 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-(2-methylpropyl)thiourea is sourced from PubChem (CID 3217771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).