1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea

C15H21N3S — CID 130874660

IUPAC1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea
SMILESCNC(=S)NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H21N3S/c1-16-15(19)17-14-12-7-13(14)10-18(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,16,17,19)
InChIKeyXRCYMOPQCMVXQN-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.60
Rot. Bonds3

About 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea

1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea (PubChem CID 130874660) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea
PubChem CID130874660
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea
SMILESCNC(=S)NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H21N3S/c1-16-15(19)17-14-12-7-13(14)10-18(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,16,17,19)
InChIKeyXRCYMOPQCMVXQN-UHFFFAOYSA-N
XLogP1.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.60
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-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane
CID 130815126
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998
3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine
CID 131003074
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea?
The IUPAC name of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea (CID 130874660) is 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea.
What is the SMILES notation for 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea?
The canonical SMILES for 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea is CNC(=S)NC1C2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea?
The InChIKey is XRCYMOPQCMVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-16-15(19)17-14-12-7-13(14)10-18(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea?
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea has a molecular weight of 275.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea is sourced from PubChem (CID 130874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).